N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide

C32H40ClN7O2 — CID 134409284

IUPACN-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide
SMILESCc1cc([C@@H](O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)CC(C)CN(C)C
InChIInChI=1S/C32H40ClN7O2/c1-20(18-39(3)4)14-29(41)37-27-12-11-22(15-21(27)2)31(42)40-13-7-8-23(19-40)36-32-35-17-26(33)30(38-32)25-16-34-28-10-6-5-9-24(25)28/h5-6,9-12,15-17,20,23,31,34,42H,7-8,13-14,18-19H2,1-4H3,(H,37,41)(H,35,36,38)/t20?,23-,31+/m0/s1
InChIKeyWHNLRNOHTQRDTP-PXOUEGIESA-N
MW590.17 g/mol
LogP5.68
Rot. Bonds10

About N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide

N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide (PubChem CID 134409284) has the molecular formula C32H40ClN7O2 and a molecular weight of 590.17 g/mol. Its IUPAC name is N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide
PubChem CID134409284
Molecular FormulaC32H40ClN7O2
Molecular Weight590.17 g/mol
Exact Mass589.29
IUPAC NameN-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide
SMILESCc1cc([C@@H](O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)CC(C)CN(C)C
InChIInChI=1S/C32H40ClN7O2/c1-20(18-39(3)4)14-29(41)37-27-12-11-22(15-21(27)2)31(42)40-13-7-8-23(19-40)36-32-35-17-26(33)30(38-32)25-16-34-28-10-6-5-9-24(25)28/h5-6,9-12,15-17,20,23,31,34,42H,7-8,13-14,18-19H2,1-4H3,(H,37,41)(H,35,36,38)/t20?,23-,31+/m0/s1
InChIKeyWHNLRNOHTQRDTP-PXOUEGIESA-N
XLogP5.68
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide?
The IUPAC name of N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide (CID 134409284) is N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide is Cc1cc([C@@H](O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)CC(C)CN(C)C.
What is the InChIKey of N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide?
The InChIKey is WHNLRNOHTQRDTP-PXOUEGIESA-N. The full InChI is InChI=1S/C32H40ClN7O2/c1-20(18-39(3)4)14-29(41)37-27-12-11-22(15-21(27)2)31(42)40-13-7-8-23(19-40)36-32-35-17-26(33)30(38-32)25-16-34-28-10-6-5-9-24(25)28/h5-6,9-12,15-17,20,23,31,34,42H,7-8,13-14,18-19H2,1-4H3,(H,37,41)(H,35,36,38)/t20?,23-,31+/m0/s1.
What are the key properties of N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide?
N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide has a molecular weight of 590.17 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 134409284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).