(3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide

About (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide

(3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide (PubChem CID 155907530) has the molecular formula C30H35ClN6O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide.

Molecular Properties

Compound Name	(3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide
PubChem CID	155907530
Molecular Formula	C30H35ClN6O2S
Molecular Weight	579.17 g/mol
Exact Mass	578.22
IUPAC Name	(3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide
SMILES	CN(C)C[C@H](S)CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChI	InChI=1S/C30H35ClN6O2S/c1-37(2)18-23(40)15-28(38)34-19-10-12-21(13-11-19)39-22-7-5-6-20(14-22)35-30-33-17-26(31)29(36-30)25-16-32-27-9-4-3-8-24(25)27/h3-4,8-13,16-17,20,22-23,32,40H,5-7,14-15,18H2,1-2H3,(H,34,38)(H,33,35,36)/t20-,22-,23-/m1/s1
InChIKey	AIUALLFQYMNVFV-YMPZKCBVSA-N
XLogP	6.27
TPSA	95.17 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide?

The IUPAC name of (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide (CID 155907530) is (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide.

What is the SMILES notation for (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide?

The canonical SMILES for (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide is CN(C)C[C@H](S)CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide?

The InChIKey is AIUALLFQYMNVFV-YMPZKCBVSA-N. The full InChI is InChI=1S/C30H35ClN6O2S/c1-37(2)18-23(40)15-28(38)34-19-10-12-21(13-11-19)39-22-7-5-6-20(14-22)35-30-33-17-26(31)29(36-30)25-16-32-27-9-4-3-8-24(25)27/h3-4,8-13,16-17,20,22-23,32,40H,5-7,14-15,18H2,1-2H3,(H,34,38)(H,33,35,36)/t20-,22-,23-/m1/s1.

What are the key properties of (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide?

(3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide has a molecular weight of 579.17 g/mol, XLogP of 6.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)-3-sulfanylbutanamide is sourced from PubChem (CID 155907530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).