(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid

C60H68ClF2N17O10 — CID 166558214

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)COCCOCCOCCOCCN5CCN(C(=O)CC[C@H](NC(=O)c6ccc(N(C)Cc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)CC5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C60H68ClF2N17O10/c1-36(43-28-38(30-64)4-9-44(43)62)70-53-50(61)37(2)69-47-29-45(63)51(73-52(47)53)40-31-67-60(68-32-40)80-18-16-79(17-19-80)49(82)35-90-27-26-89-25-24-88-23-22-87-21-20-77-12-14-78(15-13-77)48(81)11-10-46(58(85)86)72-56(83)39-5-7-42(8-6-39)76(3)34-41-33-66-55-54(71-41)57(84)75-59(65)74-55/h4-9,28-29,31-33,36,46H,10-27,34-35H2,1-3H3,(H,69,70)(H,72,83)(H,85,86)(H3,65,66,74,75,84)/t36-,46+/m1/s1
InChIKeyUGPFGFFOQUXAPN-JKBOOSBQSA-N
MW1260.76 g/mol
LogP4.14
Rot. Bonds28

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 166558214) has the molecular formula C60H68ClF2N17O10 and a molecular weight of 1260.76 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID166558214
Molecular FormulaC60H68ClF2N17O10
Molecular Weight1260.76 g/mol
Exact Mass1259.50
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)COCCOCCOCCOCCN5CCN(C(=O)CC[C@H](NC(=O)c6ccc(N(C)Cc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)CC5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C60H68ClF2N17O10/c1-36(43-28-38(30-64)4-9-44(43)62)70-53-50(61)37(2)69-47-29-45(63)51(73-52(47)53)40-31-67-60(68-32-40)80-18-16-79(17-19-80)49(82)35-90-27-26-89-25-24-88-23-22-87-21-20-77-12-14-78(15-13-77)48(81)11-10-46(58(85)86)72-56(83)39-5-7-42(8-6-39)76(3)34-41-33-66-55-54(71-41)57(84)75-59(65)74-55/h4-9,28-29,31-33,36,46H,10-27,34-35H2,1-3H3,(H,69,70)(H,72,83)(H,85,86)(H3,65,66,74,75,84)/t36-,46+/m1/s1
InChIKeyUGPFGFFOQUXAPN-JKBOOSBQSA-N
XLogP4.14
TPSA338.59 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.76
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid (CID 166558214) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid is Cc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)COCCOCCOCCOCCN5CCN(C(=O)CC[C@H](NC(=O)c6ccc(N(C)Cc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)CC5)CC4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is UGPFGFFOQUXAPN-JKBOOSBQSA-N. The full InChI is InChI=1S/C60H68ClF2N17O10/c1-36(43-28-38(30-64)4-9-44(43)62)70-53-50(61)37(2)69-47-29-45(63)51(73-52(47)53)40-31-67-60(68-32-40)80-18-16-79(17-19-80)49(82)35-90-27-26-89-25-24-88-23-22-87-21-20-77-12-14-78(15-13-77)48(81)11-10-46(58(85)86)72-56(83)39-5-7-42(8-6-39)76(3)34-41-33-66-55-54(71-41)57(84)75-59(65)74-55/h4-9,28-29,31-33,36,46H,10-27,34-35H2,1-3H3,(H,69,70)(H,72,83)(H,85,86)(H3,65,66,74,75,84)/t36-,46+/m1/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 1260.76 g/mol, XLogP of 4.14, 28 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[2-[2-[2-[2-[2-[4-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166558214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).