5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C20H24F2N5O2PS — CID 143513394

IUPAC5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCC(C)Nc1nc(-c2ccc(C(F)(F)P)c(OC)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C20H24F2N5O2PS/c1-4-5-9(2)25-19-26-15(13-14(23)16(17(24)28)31-18(13)27-19)10-6-7-11(20(21,22)30)12(8-10)29-3/h6-9H,4-5,23,30H2,1-3H3,(H2,24,28)(H,25,26,27)
InChIKeyAOBFSIHIWWTOSI-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.57
Rot. Bonds8

About 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 143513394) has the molecular formula C20H24F2N5O2PS and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID143513394
Molecular FormulaC20H24F2N5O2PS
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCC(C)Nc1nc(-c2ccc(C(F)(F)P)c(OC)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C20H24F2N5O2PS/c1-4-5-9(2)25-19-26-15(13-14(23)16(17(24)28)31-18(13)27-19)10-6-7-11(20(21,22)30)12(8-10)29-3/h6-9H,4-5,23,30H2,1-3H3,(H2,24,28)(H,25,26,27)
InChIKeyAOBFSIHIWWTOSI-UHFFFAOYSA-N
XLogP4.57
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Org-41841
CID 9887381
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127026710
N-tert-butyl-5-amino-4-(2,3-dimethoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11539288
N-tert-butyl-5-amino-4-(3-methoxyphenyl)-N-methyl-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11654606
5-Amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57390813
5-Amino-2-(cyclopropylamino)-4-(3-hydroxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57392635
5-Amino-2-(cyclopropylamino)-4-(3-methoxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57397920
5-Amino-4-(3-methoxy-5-pyridyl)-2-cyclopropylamino-thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399527
5-Amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399528
5-Amino-4-(3-hydroxy-4-methylphenyl)-2-cyclopropylamino-thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399563
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025791
N-tert-butyl-5-amino-4-(2-fluoro-3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11502667

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 143513394) is 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is CCCC(C)Nc1nc(-c2ccc(C(F)(F)P)c(OC)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AOBFSIHIWWTOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N5O2PS/c1-4-5-9(2)25-19-26-15(13-14(23)16(17(24)28)31-18(13)27-19)10-6-7-11(20(21,22)30)12(8-10)29-3/h6-9H,4-5,23,30H2,1-3H3,(H2,24,28)(H,25,26,27).
What are the key properties of 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 143513394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).