(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

C17H27N5O — CID 133123778

IUPAC(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ncnc3c2CCNCC3)C[C@H]1N1CCCCC1
InChIInChI=1S/C17H27N5O/c23-16-11-22(10-15(16)21-8-2-1-3-9-21)17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18,23H,1-11H2/t15-,16-/m1/s1
InChIKeyQVHNBTOXONMIDK-HZPDHXFCSA-N
MW317.44 g/mol
LogP0.20
Rot. Bonds2

About (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol (PubChem CID 133123778) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
PubChem CID133123778
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ncnc3c2CCNCC3)C[C@H]1N1CCCCC1
InChIInChI=1S/C17H27N5O/c23-16-11-22(10-15(16)21-8-2-1-3-9-21)17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18,23H,1-11H2/t15-,16-/m1/s1
InChIKeyQVHNBTOXONMIDK-HZPDHXFCSA-N
XLogP0.20
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-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
(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
4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56906138
(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 135101689
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154894854
2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride
CID 154884672
4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56914411
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499
5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56886463
4-[4-(azetidin-3-yl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66203164

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (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) is (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol is O[C@@H]1CN(c2ncnc3c2CCNCC3)C[C@H]1N1CCCCC1.
What is the InChIKey of (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol?
The InChIKey is QVHNBTOXONMIDK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N5O/c23-16-11-22(10-15(16)21-8-2-1-3-9-21)17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18,23H,1-11H2/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol?
(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol has a molecular weight of 317.44 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133123778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).