N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide

C25H24ClN7O — CID 134543605

IUPACN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H24ClN7O/c1-2-23(34)30-16-9-10-22(28-12-16)33-11-5-6-17(15-33)31-25-29-14-20(26)24(32-25)19-13-27-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,27H,1,5-6,11,15H2,(H,30,34)(H,29,31,32)/t17-/m1/s1
InChIKeyHHYQICVLWRPFQK-QGZVFWFLSA-N
MW473.97 g/mol
LogP4.88
Rot. Bonds6

About N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide

N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 134543605) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide
PubChem CID134543605
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC NameN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H24ClN7O/c1-2-23(34)30-16-9-10-22(28-12-16)33-11-5-6-17(15-33)31-25-29-14-20(26)24(32-25)19-13-27-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,27H,1,5-6,11,15H2,(H,30,34)(H,29,31,32)/t17-/m1/s1
InChIKeyHHYQICVLWRPFQK-QGZVFWFLSA-N
XLogP4.88
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide (CID 134543605) is N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is HHYQICVLWRPFQK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-2-23(34)30-16-9-10-22(28-12-16)33-11-5-6-17(15-33)31-25-29-14-20(26)24(32-25)19-13-27-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,27H,1,5-6,11,15H2,(H,30,34)(H,29,31,32)/t17-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide?
N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 473.97 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 134543605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).