1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C21H24ClN5O — CID 158316127

IUPAC1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCc1cc(NCC(=O)C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)ccc1Cl
InChIInChI=1S/C21H24ClN5O/c1-14-9-16(4-5-19(14)22)24-11-17(28)10-15-3-2-8-27(12-15)21-18-6-7-23-20(18)25-13-26-21/h4-7,9,13,15,24H,2-3,8,10-12H2,1H3,(H,23,25,26)/t15-/m0/s1
InChIKeyGOGYPWYYCRKKNJ-HNNXBMFYSA-N
MW397.91 g/mol
LogP4.21
Rot. Bonds6

About 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 158316127) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID158316127
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCc1cc(NCC(=O)C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)ccc1Cl
InChIInChI=1S/C21H24ClN5O/c1-14-9-16(4-5-19(14)22)24-11-17(28)10-15-3-2-8-27(12-15)21-18-6-7-23-20(18)25-13-26-21/h4-7,9,13,15,24H,2-3,8,10-12H2,1H3,(H,23,25,26)/t15-/m0/s1
InChIKeyGOGYPWYYCRKKNJ-HNNXBMFYSA-N
XLogP4.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
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CID 148848863
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
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1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
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CID 162266423
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CID 157444096
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
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2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 153166615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 158316127) is 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is Cc1cc(NCC(=O)C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is GOGYPWYYCRKKNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-14-9-16(4-5-19(14)22)24-11-17(28)10-15-3-2-8-27(12-15)21-18-6-7-23-20(18)25-13-26-21/h4-7,9,13,15,24H,2-3,8,10-12H2,1H3,(H,23,25,26)/t15-/m0/s1.
What are the key properties of 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 397.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 158316127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).