1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H29Cl2FN8O4 — CID 139345780

IUPAC1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](OC)CN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C28H29Cl2FN8O4/c1-4-22(40)38-5-7-39(8-6-38)26-17-10-21(29)33-27(43-25-18-12-32-36-20(18)11-19(31)23(25)30)24(17)34-28(35-26)42-14-15-9-16(41-3)13-37(15)2/h4,10-12,15-16H,1,5-9,13-14H2,2-3H3,(H,32,36)/t15-,16-/m0/s1
InChIKeyRHVPLMYWKQPPER-HOTGVXAUSA-N
MW631.50 g/mol
LogP4.07
Rot. Bonds8

About 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345780) has the molecular formula C28H29Cl2FN8O4 and a molecular weight of 631.50 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345780
Molecular FormulaC28H29Cl2FN8O4
Molecular Weight631.50 g/mol
Exact Mass630.17
IUPAC Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](OC)CN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C28H29Cl2FN8O4/c1-4-22(40)38-5-7-39(8-6-38)26-17-10-21(29)33-27(43-25-18-12-32-36-20(18)11-19(31)23(25)30)24(17)34-28(35-26)42-14-15-9-16(41-3)13-37(15)2/h4,10-12,15-16H,1,5-9,13-14H2,2-3H3,(H,32,36)/t15-,16-/m0/s1
InChIKeyRHVPLMYWKQPPER-HOTGVXAUSA-N
XLogP4.07
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345780) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](OC)CN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RHVPLMYWKQPPER-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H29Cl2FN8O4/c1-4-22(40)38-5-7-39(8-6-38)26-17-10-21(29)33-27(43-25-18-12-32-36-20(18)11-19(31)23(25)30)24(17)34-28(35-26)42-14-15-9-16(41-3)13-37(15)2/h4,10-12,15-16H,1,5-9,13-14H2,2-3H3,(H,32,36)/t15-,16-/m0/s1.
What are the key properties of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 631.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).