N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide

C27H32ClFN6O — CID 129306245

IUPACN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C27H32ClFN6O/c1-2-24(36)32-19-9-13-35(14-10-19)17-27(29)11-7-18(8-12-27)33-26-31-16-22(28)25(34-26)21-15-30-23-6-4-3-5-20(21)23/h2-6,15-16,18-19,30H,1,7-14,17H2,(H,32,36)(H,31,33,34)
InChIKeyWXQFUODUQYWRFZ-UHFFFAOYSA-N
MW511.05 g/mol
LogP5.11
Rot. Bonds7

About N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide

N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 129306245) has the molecular formula C27H32ClFN6O and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide
PubChem CID129306245
Molecular FormulaC27H32ClFN6O
Molecular Weight511.05 g/mol
Exact Mass510.23
IUPAC NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C27H32ClFN6O/c1-2-24(36)32-19-9-13-35(14-10-19)17-27(29)11-7-18(8-12-27)33-26-31-16-22(28)25(34-26)21-15-30-23-6-4-3-5-20(21)23/h2-6,15-16,18-19,30H,1,7-14,17H2,(H,32,36)(H,31,33,34)
InChIKeyWXQFUODUQYWRFZ-UHFFFAOYSA-N
XLogP5.11
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
CID 135255743
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
1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 158181620
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 169103488
(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 118418024
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide
CID 135255563
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306582
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one
CID 135255519

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide (CID 129306245) is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.
What is the InChIKey of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is WXQFUODUQYWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O/c1-2-24(36)32-19-9-13-35(14-10-19)17-27(29)11-7-18(8-12-27)33-26-31-16-22(28)25(34-26)21-15-30-23-6-4-3-5-20(21)23/h2-6,15-16,18-19,30H,1,7-14,17H2,(H,32,36)(H,31,33,34).
What are the key properties of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide?
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 511.05 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 129306245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).