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

C25H26ClN7O2 — CID 129278948

IUPAC(5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESNc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H26ClN7O2/c26-21-13-30-24(32-23(21)20-12-29-22-7-2-1-6-19(20)22)31-16-4-3-5-18(10-16)33(25(34)35)14-17-9-8-15(27)11-28-17/h1-2,6-9,11-13,16,18,29H,3-5,10,14,27H2,(H,34,35)(H,30,31,32)/t16-,18+/m1/s1
InChIKeyANACANQGYIDYDS-AEFFLSMTSA-N
MW491.98 g/mol
LogP5.16
Rot. Bonds6

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

(5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 129278948) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name(5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID129278948
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name(5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESNc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H26ClN7O2/c26-21-13-30-24(32-23(21)20-12-29-22-7-2-1-6-19(20)22)31-16-4-3-5-18(10-16)33(25(34)35)14-17-9-8-15(27)11-28-17/h1-2,6-9,11-13,16,18,29H,3-5,10,14,27H2,(H,34,35)(H,30,31,32)/t16-,18+/m1/s1
InChIKeyANACANQGYIDYDS-AEFFLSMTSA-N
XLogP5.16
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 129278948) is (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is Nc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is ANACANQGYIDYDS-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c26-21-13-30-24(32-23(21)20-12-29-22-7-2-1-6-19(20)22)31-16-4-3-5-18(10-16)33(25(34)35)14-17-9-8-15(27)11-28-17/h1-2,6-9,11-13,16,18,29H,3-5,10,14,27H2,(H,34,35)(H,30,31,32)/t16-,18+/m1/s1.
What are the key properties of (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
(5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 491.98 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-pyridinyl)methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 129278948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).