(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

C19H30N6O — CID 56899395

IUPAC(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO[C@H]1CN(c2nc(NC3CC3)nc3c2CCNCC3)C[C@@H]1N1CCCC1
InChIInChI=1S/C19H30N6O/c26-17-12-25(11-16(17)24-9-1-2-10-24)18-14-5-7-20-8-6-15(14)22-19(23-18)21-13-3-4-13/h13,16-17,20,26H,1-12H2,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyYXWAXHDCZRJIPI-IRXDYDNUSA-N
MW358.49 g/mol
LogP0.38
Rot. Bonds4

About (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 56899395) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID56899395
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO[C@H]1CN(c2nc(NC3CC3)nc3c2CCNCC3)C[C@@H]1N1CCCC1
InChIInChI=1S/C19H30N6O/c26-17-12-25(11-16(17)24-9-1-2-10-24)18-14-5-7-20-8-6-15(14)22-19(23-18)21-13-3-4-13/h13,16-17,20,26H,1-12H2,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyYXWAXHDCZRJIPI-IRXDYDNUSA-N
XLogP0.38
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133112036
(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
CID 133123778
(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 135101689
4-(azepan-1-yl)-N-pyrrolidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903038
4-(azepan-1-yl)-N-piperidin-3-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66902953
4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903055
4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66904310
4-methyl-N-piperidin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 82192049
2-N-cyclopentyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101008
4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904487
4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904684
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902937

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 56899395) is (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is O[C@H]1CN(c2nc(NC3CC3)nc3c2CCNCC3)C[C@@H]1N1CCCC1.
What is the InChIKey of (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is YXWAXHDCZRJIPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N6O/c26-17-12-25(11-16(17)24-9-1-2-10-24)18-14-5-7-20-8-6-15(14)22-19(23-18)21-13-3-4-13/h13,16-17,20,26H,1-12H2,(H,21,22,23)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 358.49 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 56899395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).