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

C27H26ClFN6O — CID 134560651

IUPACN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C27H26ClFN6O/c1-3-25(36)33-23-12-21(29)24(11-16(23)2)35-10-6-7-17(15-35)32-27-31-14-20(28)26(34-27)19-13-30-22-9-5-4-8-18(19)22/h3-5,8-9,11-14,17,30H,1,6-7,10,15H2,2H3,(H,33,36)(H,31,32,34)/t17-/m1/s1
InChIKeyKNNAGQYMQLJJQC-QGZVFWFLSA-N
MW505.00 g/mol
LogP5.93
Rot. Bonds6

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

N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 134560651) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide
PubChem CID134560651
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C27H26ClFN6O/c1-3-25(36)33-23-12-21(29)24(11-16(23)2)35-10-6-7-17(15-35)32-27-31-14-20(28)26(34-27)19-13-30-22-9-5-4-8-18(19)22/h3-5,8-9,11-14,17,30H,1,6-7,10,15H2,2H3,(H,33,36)(H,31,32,34)/t17-/m1/s1
InChIKeyKNNAGQYMQLJJQC-QGZVFWFLSA-N
XLogP5.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide (CID 134560651) is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C.
What is the InChIKey of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide?
The InChIKey is KNNAGQYMQLJJQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c1-3-25(36)33-23-12-21(29)24(11-16(23)2)35-10-6-7-17(15-35)32-27-31-14-20(28)26(34-27)19-13-30-22-9-5-4-8-18(19)22/h3-5,8-9,11-14,17,30H,1,6-7,10,15H2,2H3,(H,33,36)(H,31,32,34)/t17-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 505.00 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 134560651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).