4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C29H39ClN10O2 — CID 157049088

IUPAC4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESC[C@H](OCc1nn[nH]n1)[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H39ClN10O2/c1-19(20(2)42-16-28-37-39-40-38-28)34-21-6-8-22(9-7-21)35-27-14-23(24(30)15-32-27)25-4-3-5-26(36-25)33-18-29(17-31)10-12-41-13-11-29/h3-5,14-15,19-22,34H,6-13,16,18H2,1-2H3,(H,32,35)(H,33,36)(H,37,38,39,40)/t19-,20+,21?,22?/m1/s1
InChIKeyKHQLEDPPQIQPDA-GEOZSUPMSA-N
MW595.15 g/mol
LogP4.35
Rot. Bonds12

About 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 157049088) has the molecular formula C29H39ClN10O2 and a molecular weight of 595.15 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID157049088
Molecular FormulaC29H39ClN10O2
Molecular Weight595.15 g/mol
Exact Mass594.29
IUPAC Name4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESC[C@H](OCc1nn[nH]n1)[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H39ClN10O2/c1-19(20(2)42-16-28-37-39-40-38-28)34-21-6-8-22(9-7-21)35-27-14-23(24(30)15-32-27)25-4-3-5-26(36-25)33-18-29(17-31)10-12-41-13-11-29/h3-5,14-15,19-22,34H,6-13,16,18H2,1-2H3,(H,32,35)(H,33,36)(H,37,38,39,40)/t19-,20+,21?,22?/m1/s1
InChIKeyKHQLEDPPQIQPDA-GEOZSUPMSA-N
XLogP4.35
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
CID 157048990
(2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid
CID 157048947
2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
CID 157049104
4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 157049021
4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 123805033
[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate
CID 157048932
N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 157049061
[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate
CID 157049047
tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate
CID 168882785
4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol
CID 157049125
1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 172897905
N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide
CID 168882789

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 157049088) is 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is C[C@H](OCc1nn[nH]n1)[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is KHQLEDPPQIQPDA-GEOZSUPMSA-N. The full InChI is InChI=1S/C29H39ClN10O2/c1-19(20(2)42-16-28-37-39-40-38-28)34-21-6-8-22(9-7-21)35-27-14-23(24(30)15-32-27)25-4-3-5-26(36-25)33-18-29(17-31)10-12-41-13-11-29/h3-5,14-15,19-22,34H,6-13,16,18H2,1-2H3,(H,32,35)(H,33,36)(H,37,38,39,40)/t19-,20+,21?,22?/m1/s1.
What are the key properties of 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 595.15 g/mol, XLogP of 4.35, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 157049088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).