1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one

C16H24N4O — CID 115685896

IUPAC1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
SMILESO=C(CCNc1ncnc2c1CCCCC2)N1CCCC1
InChIInChI=1S/C16H24N4O/c21-15(20-10-4-5-11-20)8-9-17-16-13-6-2-1-3-7-14(13)18-12-19-16/h12H,1-11H2,(H,17,18,19)
InChIKeyHAQSPRPWMUELCU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.17
Rot. Bonds4

About 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one

1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one (PubChem CID 115685896) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
PubChem CID115685896
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
SMILESO=C(CCNc1ncnc2c1CCCCC2)N1CCCC1
InChIInChI=1S/C16H24N4O/c21-15(20-10-4-5-11-20)8-9-17-16-13-6-2-1-3-7-14(13)18-12-19-16/h12H,1-11H2,(H,17,18,19)
InChIKeyHAQSPRPWMUELCU-UHFFFAOYSA-N
XLogP2.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoic acid
CID 62833489
ethyl 3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831496
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-N,N-diethylpropanamide
CID 62831331
1-pyrrolidin-1-yl-3-(quinazolin-4-ylamino)propan-1-one
CID 47121012
1-pyrrolidin-1-yl-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 39948758
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 63777387
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 62833155
N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide
CID 102675424
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 112699008
2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 70755141
N-cyclopropyl-N'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)ethane-1,2-diamine
CID 62832253
1-pyrrolidin-1-yl-3-(1,2,4-thiadiazol-5-ylamino)propan-1-one
CID 115777368

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one (CID 115685896) is 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one is O=C(CCNc1ncnc2c1CCCCC2)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one?
The InChIKey is HAQSPRPWMUELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c21-15(20-10-4-5-11-20)8-9-17-16-13-6-2-1-3-7-14(13)18-12-19-16/h12H,1-11H2,(H,17,18,19).
What are the key properties of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one?
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one is sourced from PubChem (CID 115685896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).