5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile

C22H22N6S — CID 138546403

IUPAC5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCCC(C)c1ncc2c(n1)C[C@@](C)(c1cc(-c3cncc(C#N)c3)cs1)N=C2N
InChIInChI=1S/C22H22N6S/c1-4-13(2)21-26-11-17-18(27-21)7-22(3,28-20(17)24)19-6-16(12-29-19)15-5-14(8-23)9-25-10-15/h5-6,9-13H,4,7H2,1-3H3,(H2,24,28)/t13?,22-/m0/s1
InChIKeyLZPNTCMMNGZBOI-OGDGHAERSA-N
MW402.53 g/mol
LogP4.16
Rot. Bonds4

About 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 138546403) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID138546403
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCCC(C)c1ncc2c(n1)C[C@@](C)(c1cc(-c3cncc(C#N)c3)cs1)N=C2N
InChIInChI=1S/C22H22N6S/c1-4-13(2)21-26-11-17-18(27-21)7-22(3,28-20(17)24)19-6-16(12-29-19)15-5-14(8-23)9-25-10-15/h5-6,9-13H,4,7H2,1-3H3,(H2,24,28)/t13?,22-/m0/s1
InChIKeyLZPNTCMMNGZBOI-OGDGHAERSA-N
XLogP4.16
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 138546403) is 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile is CCC(C)c1ncc2c(n1)C[C@@](C)(c1cc(-c3cncc(C#N)c3)cs1)N=C2N.
What is the InChIKey of 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is LZPNTCMMNGZBOI-OGDGHAERSA-N. The full InChI is InChI=1S/C22H22N6S/c1-4-13(2)21-26-11-17-18(27-21)7-22(3,28-20(17)24)19-6-16(12-29-19)15-5-14(8-23)9-25-10-15/h5-6,9-13H,4,7H2,1-3H3,(H2,24,28)/t13?,22-/m0/s1.
What are the key properties of 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 402.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(7S)-5-amino-2-butan-2-yl-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 138546403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).