(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

C59H84N14O — CID 154969304

IUPAC(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCc1cccc2c1CC(c1cc(CNc3nc(N)cc(NCc4ccccn4)n3)c3c(c1)C(NCCCNC1CCCCC1)CC3)CN2CCNCCCNC1CCCCC1
InChIInChI=1S/C59H84N14O/c1-42(67-39-49-20-8-10-26-64-49)58(74)69-37-43-15-12-22-55-52(43)35-46(41-73(55)32-31-61-25-13-28-62-47-16-4-2-5-17-47)44-33-45(38-70-59-71-56(60)36-57(72-59)68-40-50-21-9-11-27-65-50)51-23-24-54(53(51)34-44)66-30-14-29-63-48-18-6-3-7-19-48/h8-12,15,20-22,26-27,33-34,36,42,46-48,54,61-63,66-67H,2-7,13-14,16-19,23-25,28-32,35,37-41H2,1H3,(H,69,74)(H4,60,68,70,71,72)/t42-,46?,54?/m0/s1
InChIKeyPPDVZELKIOFQPP-LXJHUGAVSA-N
MW1005.42 g/mol
LogP7.81
Rot. Bonds27

About (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 154969304) has the molecular formula C59H84N14O and a molecular weight of 1005.42 g/mol. Its IUPAC name is (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
PubChem CID154969304
Molecular FormulaC59H84N14O
Molecular Weight1005.42 g/mol
Exact Mass1004.70
IUPAC Name(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCc1cccc2c1CC(c1cc(CNc3nc(N)cc(NCc4ccccn4)n3)c3c(c1)C(NCCCNC1CCCCC1)CC3)CN2CCNCCCNC1CCCCC1
InChIInChI=1S/C59H84N14O/c1-42(67-39-49-20-8-10-26-64-49)58(74)69-37-43-15-12-22-55-52(43)35-46(41-73(55)32-31-61-25-13-28-62-47-16-4-2-5-17-47)44-33-45(38-70-59-71-56(60)36-57(72-59)68-40-50-21-9-11-27-65-50)51-23-24-54(53(51)34-44)66-30-14-29-63-48-18-6-3-7-19-48/h8-12,15,20-22,26-27,33-34,36,42,46-48,54,61-63,66-67H,2-7,13-14,16-19,23-25,28-32,35,37-41H2,1H3,(H,69,74)(H4,60,68,70,71,72)/t42-,46?,54?/m0/s1
InChIKeyPPDVZELKIOFQPP-LXJHUGAVSA-N
XLogP7.81
TPSA194.13 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.42
LogP ≤ 57.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (CID 154969304) is (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is C[C@H](NCc1ccccn1)C(=O)NCc1cccc2c1CC(c1cc(CNc3nc(N)cc(NCc4ccccn4)n3)c3c(c1)C(NCCCNC1CCCCC1)CC3)CN2CCNCCCNC1CCCCC1.
What is the InChIKey of (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The InChIKey is PPDVZELKIOFQPP-LXJHUGAVSA-N. The full InChI is InChI=1S/C59H84N14O/c1-42(67-39-49-20-8-10-26-64-49)58(74)69-37-43-15-12-22-55-52(43)35-46(41-73(55)32-31-61-25-13-28-62-47-16-4-2-5-17-47)44-33-45(38-70-59-71-56(60)36-57(72-59)68-40-50-21-9-11-27-65-50)51-23-24-54(53(51)34-44)66-30-14-29-63-48-18-6-3-7-19-48/h8-12,15,20-22,26-27,33-34,36,42,46-48,54,61-63,66-67H,2-7,13-14,16-19,23-25,28-32,35,37-41H2,1H3,(H,69,74)(H4,60,68,70,71,72)/t42-,46?,54?/m0/s1.
What are the key properties of (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 1005.42 g/mol, XLogP of 7.81, 27 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 154969304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).