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

C28H29ClN6O2 — CID 134544002

IUPACN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C28H29ClN6O2/c1-4-26(36)33-23-13-25(37-3)24(12-17(23)2)35-11-7-8-18(16-35)32-28-31-15-21(29)27(34-28)20-14-30-22-10-6-5-9-19(20)22/h4-6,9-10,12-15,18,30H,1,7-8,11,16H2,2-3H3,(H,33,36)(H,31,32,34)/t18-/m1/s1
InChIKeyUPZORZIWTWTMCP-GOSISDBHSA-N
MW517.03 g/mol
LogP5.80
Rot. Bonds7

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

N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]prop-2-enamide (PubChem CID 134544002) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 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-methoxy-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-methoxy-2-methylphenyl]prop-2-enamide
PubChem CID134544002
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C28H29ClN6O2/c1-4-26(36)33-23-13-25(37-3)24(12-17(23)2)35-11-7-8-18(16-35)32-28-31-15-21(29)27(34-28)20-14-30-22-10-6-5-9-19(20)22/h4-6,9-10,12-15,18,30H,1,7-8,11,16H2,2-3H3,(H,33,36)(H,31,32,34)/t18-/m1/s1
InChIKeyUPZORZIWTWTMCP-GOSISDBHSA-N
XLogP5.80
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxy-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-methoxy-2-methylphenyl]prop-2-enamide (CID 134544002) is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-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-methoxy-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-methoxy-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)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-methoxy-2-methylphenyl]prop-2-enamide?
The InChIKey is UPZORZIWTWTMCP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-4-26(36)33-23-13-25(37-3)24(12-17(23)2)35-11-7-8-18(16-35)32-28-31-15-21(29)27(34-28)20-14-30-22-10-6-5-9-19(20)22/h4-6,9-10,12-15,18,30H,1,7-8,11,16H2,2-3H3,(H,33,36)(H,31,32,34)/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]-5-methoxy-2-methylphenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]prop-2-enamide has a molecular weight of 517.03 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxy-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 134544002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).