N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C17H28N6O2S — CID 124976094

IUPACN-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCNc1nc([C@H]2CCNC2)nc2c1CCN(S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C17H28N6O2S/c1-18-17-14-6-10-23(26(24,25)22-8-3-2-4-9-22)12-15(14)20-16(21-17)13-5-7-19-11-13/h13,19H,2-12H2,1H3,(H,18,20,21)/t13-/m0/s1
InChIKeyLCVQUHCMTJOKQY-ZDUSSCGKSA-N
MW380.52 g/mol
LogP0.68
Rot. Bonds4

About N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 124976094) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 g/mol. Its IUPAC name is N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID124976094
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC NameN-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCNc1nc([C@H]2CCNC2)nc2c1CCN(S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C17H28N6O2S/c1-18-17-14-6-10-23(26(24,25)22-8-3-2-4-9-22)12-15(14)20-16(21-17)13-5-7-19-11-13/h13,19H,2-12H2,1H3,(H,18,20,21)/t13-/m0/s1
InChIKeyLCVQUHCMTJOKQY-ZDUSSCGKSA-N
XLogP0.68
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 124976094) is N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CNc1nc([C@H]2CCNC2)nc2c1CCN(S(=O)(=O)N1CCCCC1)C2.
What is the InChIKey of N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LCVQUHCMTJOKQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N6O2S/c1-18-17-14-6-10-23(26(24,25)22-8-3-2-4-9-22)12-15(14)20-16(21-17)13-5-7-19-11-13/h13,19H,2-12H2,1H3,(H,18,20,21)/t13-/m0/s1.
What are the key properties of N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 380.52 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 124976094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).