Capivasertib

C21H25ClN6O2 — CID 25227436

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IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKeyJDUBGYFRJFOXQC-KRWDZBQOSA-N
MW428.92 g/mol
LogP2.15
Rot. Bonds6

About Capivasertib

Capivasertib (PubChem CID 25227436) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameCapivasertib
PubChem CID25227436
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKeyJDUBGYFRJFOXQC-KRWDZBQOSA-N
XLogP2.15
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
N-[1-[5-(3-Chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinyl]acetamide
CID 162366980
(R)-2-amino-1-(4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
CID 52941544
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
(4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(2-phenylpyrrolidin-1-yl)methanone
CID 11596252
4-Piperidinemethanamine,a-(4-chlorophenyl)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-
CID 24829098
4-(4-Chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ylamine
CID 24829220
4-amino-N-(1-(4-chlorophenyl)ethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602095
4-amino-N-(1-(4-chlorophenyl)propyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602096

Frequently Asked Questions

What is the IUPAC name of Capivasertib?
The IUPAC name of Capivasertib (CID 25227436) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for Capivasertib?
The canonical SMILES for Capivasertib is NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of Capivasertib?
The InChIKey is JDUBGYFRJFOXQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1.
What are the key properties of Capivasertib?
Capivasertib has a molecular weight of 428.92 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Capivasertib is sourced from PubChem (CID 25227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).