[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid

C26H28ClN7O2 — CID 118417829

IUPAC[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid
SMILESCNc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H28ClN7O2/c1-28-17-9-10-18(29-12-17)15-34(26(35)36)19-6-4-5-16(11-19)32-25-31-14-22(27)24(33-25)21-13-30-23-8-3-2-7-20(21)23/h2-3,7-10,12-14,16,19,28,30H,4-6,11,15H2,1H3,(H,35,36)(H,31,32,33)/t16-,19+/m1/s1
InChIKeyWNQUUQDUBNICLY-APWZRJJASA-N
MW506.01 g/mol
LogP5.62
Rot. Bonds7

About [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid

[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid (PubChem CID 118417829) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid
PubChem CID118417829
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid
SMILESCNc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H28ClN7O2/c1-28-17-9-10-18(29-12-17)15-34(26(35)36)19-6-4-5-16(11-19)32-25-31-14-22(27)24(33-25)21-13-30-23-8-3-2-7-20(21)23/h2-3,7-10,12-14,16,19,28,30H,4-6,11,15H2,1H3,(H,35,36)(H,31,32,33)/t16-,19+/m1/s1
InChIKeyWNQUUQDUBNICLY-APWZRJJASA-N
XLogP5.62
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid?
The IUPAC name of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid (CID 118417829) is [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid is CNc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid?
The InChIKey is WNQUUQDUBNICLY-APWZRJJASA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-28-17-9-10-18(29-12-17)15-34(26(35)36)19-6-4-5-16(11-19)32-25-31-14-22(27)24(33-25)21-13-30-23-8-3-2-7-20(21)23/h2-3,7-10,12-14,16,19,28,30H,4-6,11,15H2,1H3,(H,35,36)(H,31,32,33)/t16-,19+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid?
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid has a molecular weight of 506.01 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 118417829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).