2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C19H18ClFN6OS — CID 146307636

IUPAC2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2CC[C@H](N)[C@H](F)C2)nc2[nH]cc(-c3ccc4ncsc4c3Cl)c2c1=O
InChIInChI=1S/C19H18ClFN6OS/c1-26-18(28)14-10(9-2-3-13-16(15(9)20)29-8-24-13)6-23-17(14)25-19(26)27-5-4-12(22)11(21)7-27/h2-3,6,8,11-12,23H,4-5,7,22H2,1H3/t11-,12+/m1/s1
InChIKeyFRTNTIYEAWDAEO-NEPJUHHUSA-N
MW432.91 g/mol
LogP3.07
Rot. Bonds2

About 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307636) has the molecular formula C19H18ClFN6OS and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307636
Molecular FormulaC19H18ClFN6OS
Molecular Weight432.91 g/mol
Exact Mass432.09
IUPAC Name2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2CC[C@H](N)[C@H](F)C2)nc2[nH]cc(-c3ccc4ncsc4c3Cl)c2c1=O
InChIInChI=1S/C19H18ClFN6OS/c1-26-18(28)14-10(9-2-3-13-16(15(9)20)29-8-24-13)6-23-17(14)25-19(26)27-5-4-12(22)11(21)7-27/h2-3,6,8,11-12,23H,4-5,7,22H2,1H3/t11-,12+/m1/s1
InChIKeyFRTNTIYEAWDAEO-NEPJUHHUSA-N
XLogP3.07
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307636) is 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1c(N2CC[C@H](N)[C@H](F)C2)nc2[nH]cc(-c3ccc4ncsc4c3Cl)c2c1=O.
What is the InChIKey of 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FRTNTIYEAWDAEO-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H18ClFN6OS/c1-26-18(28)14-10(9-2-3-13-16(15(9)20)29-8-24-13)6-23-17(14)25-19(26)27-5-4-12(22)11(21)7-27/h2-3,6,8,11-12,23H,4-5,7,22H2,1H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.91 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-1,3-benzothiazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).