8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one

C24H31N7O2 — CID 137497314

IUPAC8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C3(CC3)O4)nc2)CC1
InChIInChI=1S/C24H31N7O2/c1-2-29-11-13-30(14-12-29)18-7-8-20(25-15-18)27-23-26-16-19-21(28-23)31(17-5-3-4-6-17)22(32)24(33-19)9-10-24/h7-8,15-17H,2-6,9-14H2,1H3,(H,25,26,27,28)
InChIKeyUASDCFSKAXSMPS-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.96
Rot. Bonds5

About 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one

8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one (PubChem CID 137497314) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one.

Molecular Properties

Compound Name8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
PubChem CID137497314
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C3(CC3)O4)nc2)CC1
InChIInChI=1S/C24H31N7O2/c1-2-29-11-13-30(14-12-29)18-7-8-20(25-15-18)27-23-26-16-19-21(28-23)31(17-5-3-4-6-17)22(32)24(33-19)9-10-24/h7-8,15-17H,2-6,9-14H2,1H3,(H,25,26,27,28)
InChIKeyUASDCFSKAXSMPS-UHFFFAOYSA-N
XLogP2.96
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one?
The IUPAC name of 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one (CID 137497314) is 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one.
What is the SMILES notation for 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one?
The canonical SMILES for 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one is CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C3(CC3)O4)nc2)CC1.
What is the InChIKey of 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one?
The InChIKey is UASDCFSKAXSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-2-29-11-13-30(14-12-29)18-7-8-20(25-15-18)27-23-26-16-19-21(28-23)31(17-5-3-4-6-17)22(32)24(33-19)9-10-24/h7-8,15-17H,2-6,9-14H2,1H3,(H,25,26,27,28).
What are the key properties of 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one?
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one has a molecular weight of 449.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one is sourced from PubChem (CID 137497314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).