1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one

C24H33N7O — CID 178038417

IUPAC1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C24H33N7O/c32-23(5-8-29-9-6-25-7-10-29)31-13-11-30(12-14-31)22-17-26-24(27-18-22)28-21-15-19-3-1-2-4-20(19)16-21/h1-4,17-18,21,25H,5-16H2,(H,26,27,28)
InChIKeyGYRLPNAFMHMHOI-UHFFFAOYSA-N
MW435.58 g/mol
LogP1.00
Rot. Bonds6

About 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one

1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one (PubChem CID 178038417) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one
PubChem CID178038417
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C24H33N7O/c32-23(5-8-29-9-6-25-7-10-29)31-13-11-30(12-14-31)22-17-26-24(27-18-22)28-21-15-19-3-1-2-4-20(19)16-21/h1-4,17-18,21,25H,5-16H2,(H,26,27,28)
InChIKeyGYRLPNAFMHMHOI-UHFFFAOYSA-N
XLogP1.00
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119418032
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CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982806
1-(4-methylpiperazin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 22120281
3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
CID 46998378
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60500933
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
3-(3-benzylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 120981580
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one (CID 178038417) is 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one is O=C(CCN1CCNCC1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one?
The InChIKey is GYRLPNAFMHMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c32-23(5-8-29-9-6-25-7-10-29)31-13-11-30(12-14-31)22-17-26-24(27-18-22)28-21-15-19-3-1-2-4-20(19)16-21/h1-4,17-18,21,25H,5-16H2,(H,26,27,28).
What are the key properties of 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one?
1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one has a molecular weight of 435.58 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 178038417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).