1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C14H16ClFN6O — CID 163602548

IUPAC1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(N)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C14H16ClFN6O/c1-2-10(23)22-4-3-8(16)9(6-22)19-13-11-7(15)5-18-12(11)20-14(17)21-13/h2,5,8-9H,1,3-4,6H2,(H4,17,18,19,20,21)/t8-,9+/m1/s1
InChIKeyGYWZSRBIWDZYEB-BDAKNGLRSA-N
MW338.77 g/mol
LogP1.73
Rot. Bonds3

About 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 163602548) has the molecular formula C14H16ClFN6O and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID163602548
Molecular FormulaC14H16ClFN6O
Molecular Weight338.77 g/mol
Exact Mass338.11
IUPAC Name1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(N)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C14H16ClFN6O/c1-2-10(23)22-4-3-8(16)9(6-22)19-13-11-7(15)5-18-12(11)20-14(17)21-13/h2,5,8-9H,1,3-4,6H2,(H4,17,18,19,20,21)/t8-,9+/m1/s1
InChIKeyGYWZSRBIWDZYEB-BDAKNGLRSA-N
XLogP1.73
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 163602548) is 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(N)nc3[nH]cc(Cl)c23)C1.
What is the InChIKey of 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is GYWZSRBIWDZYEB-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16ClFN6O/c1-2-10(23)22-4-3-8(16)9(6-22)19-13-11-7(15)5-18-12(11)20-14(17)21-13/h2,5,8-9H,1,3-4,6H2,(H4,17,18,19,20,21)/t8-,9+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 338.77 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163602548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).