2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C20H26FN5O3S — CID 124943338

IUPAC2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCNc1nc([C@H]2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)nc2c1CCN(C)C2
InChIInChI=1S/C20H26FN5O3S/c1-22-20-15-7-8-25(2)12-16(15)23-19(24-20)13-6-9-26(11-13)30(27,28)18-10-14(21)4-5-17(18)29-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyBBTCVAONYMEDGI-ZDUSSCGKSA-N
MW435.53 g/mol
LogP1.83
Rot. Bonds5

About 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 124943338) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID124943338
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCNc1nc([C@H]2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)nc2c1CCN(C)C2
InChIInChI=1S/C20H26FN5O3S/c1-22-20-15-7-8-25(2)12-16(15)23-19(24-20)13-6-9-26(11-13)30(27,28)18-10-14(21)4-5-17(18)29-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyBBTCVAONYMEDGI-ZDUSSCGKSA-N
XLogP1.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 124943338) is 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CNc1nc([C@H]2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)nc2c1CCN(C)C2.
What is the InChIKey of 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is BBTCVAONYMEDGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-22-20-15-7-8-25(2)12-16(15)23-19(24-20)13-6-9-26(11-13)30(27,28)18-10-14(21)4-5-17(18)29-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 435.53 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 124943338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).