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

C26H25ClN6O — CID 134543980

IUPACN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C26H25ClN6O/c1-2-24(34)30-17-9-11-19(12-10-17)33-13-5-6-18(16-33)31-26-29-15-22(27)25(32-26)21-14-28-23-8-4-3-7-20(21)23/h2-4,7-12,14-15,18,28H,1,5-6,13,16H2,(H,30,34)(H,29,31,32)/t18-/m1/s1
InChIKeyAVAYAPINYJTPQZ-GOSISDBHSA-N
MW472.98 g/mol
LogP5.48
Rot. Bonds6

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

N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 134543980) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID134543980
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C26H25ClN6O/c1-2-24(34)30-17-9-11-19(12-10-17)33-13-5-6-18(16-33)31-26-29-15-22(27)25(32-26)21-14-28-23-8-4-3-7-20(21)23/h2-4,7-12,14-15,18,28H,1,5-6,13,16H2,(H,30,34)(H,29,31,32)/t18-/m1/s1
InChIKeyAVAYAPINYJTPQZ-GOSISDBHSA-N
XLogP5.48
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.48
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]phenyl]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]phenyl]prop-2-enamide (CID 134543980) is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]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]phenyl]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]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is AVAYAPINYJTPQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-2-24(34)30-17-9-11-19(12-10-17)33-13-5-6-18(16-33)31-26-29-15-22(27)25(32-26)21-14-28-23-8-4-3-7-20(21)23/h2-4,7-12,14-15,18,28H,1,5-6,13,16H2,(H,30,34)(H,29,31,32)/t18-/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]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 472.98 g/mol, XLogP of 5.48, 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]phenyl]prop-2-enamide is sourced from PubChem (CID 134543980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).