N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide

C30H36ClN7O — CID 122542070

IUPACN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C30H36ClN7O/c1-37(2)15-5-8-28(39)34-22-11-9-21(10-12-22)20-38-16-13-23(14-17-38)35-30-33-19-26(31)29(36-30)25-18-32-27-7-4-3-6-24(25)27/h3-4,6-7,9-12,18-19,23,32H,5,8,13-17,20H2,1-2H3,(H,34,39)(H,33,35,36)
InChIKeySQIUDGSZXBRCJW-UHFFFAOYSA-N
MW546.12 g/mol
LogP5.64
Rot. Bonds10

About N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide

N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide (PubChem CID 122542070) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
PubChem CID122542070
Molecular FormulaC30H36ClN7O
Molecular Weight546.12 g/mol
Exact Mass545.27
IUPAC NameN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C30H36ClN7O/c1-37(2)15-5-8-28(39)34-22-11-9-21(10-12-22)20-38-16-13-23(14-17-38)35-30-33-19-26(31)29(36-30)25-18-32-27-7-4-3-6-24(25)27/h3-4,6-7,9-12,18-19,23,32H,5,8,13-17,20H2,1-2H3,(H,34,39)(H,33,35,36)
InChIKeySQIUDGSZXBRCJW-UHFFFAOYSA-N
XLogP5.64
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.12
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 175901767
(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 118024711
(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
CID 138658285
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 169103488
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide (CID 122542070) is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?
The InChIKey is SQIUDGSZXBRCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O/c1-37(2)15-5-8-28(39)34-22-11-9-21(10-12-22)20-38-16-13-23(14-17-38)35-30-33-19-26(31)29(36-30)25-18-32-27-7-4-3-6-24(25)27/h3-4,6-7,9-12,18-19,23,32H,5,8,13-17,20H2,1-2H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide has a molecular weight of 546.12 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 122542070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).