(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

C17H16F2N4OS — CID 163322283

IUPAC(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12
InChIInChI=1S/C17H16F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-7,10,24H,8-9H2,1H3,(H,21,22,23)/t10-/m1/s1
InChIKeyHWMPBLQDVHMEKV-SNVBAGLBSA-N
MW362.41 g/mol
LogP3.39
Rot. Bonds6

About (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 163322283) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID163322283
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12
InChIInChI=1S/C17H16F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-7,10,24H,8-9H2,1H3,(H,21,22,23)/t10-/m1/s1
InChIKeyHWMPBLQDVHMEKV-SNVBAGLBSA-N
XLogP3.39
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 163322283) is (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12.
What is the InChIKey of (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is HWMPBLQDVHMEKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-7,10,24H,8-9H2,1H3,(H,21,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 362.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 163322283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).