(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one

C23H27N5O4 — CID 167401035

IUPAC(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)C4CC4)CC3)n2)cc1OC
InChIInChI=1S/C23H27N5O4/c1-31-19-6-5-16(13-20(19)32-2)18-7-8-25-21(26-18)14-17(24)23(30)28-11-9-27(10-12-28)22(29)15-3-4-15/h5-8,13-15H,3-4,9-12,24H2,1-2H3/b17-14-
InChIKeySWGJUYZPMQQYOQ-VKAVYKQESA-N
MW437.50 g/mol
LogP1.54
Rot. Bonds6

About (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one

(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one (PubChem CID 167401035) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one
PubChem CID167401035
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)C4CC4)CC3)n2)cc1OC
InChIInChI=1S/C23H27N5O4/c1-31-19-6-5-16(13-20(19)32-2)18-7-8-25-21(26-18)14-17(24)23(30)28-11-9-27(10-12-28)22(29)15-3-4-15/h5-8,13-15H,3-4,9-12,24H2,1-2H3/b17-14-
InChIKeySWGJUYZPMQQYOQ-VKAVYKQESA-N
XLogP1.54
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one (CID 167401035) is (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one is COc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)C4CC4)CC3)n2)cc1OC.
What is the InChIKey of (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one?
The InChIKey is SWGJUYZPMQQYOQ-VKAVYKQESA-N. The full InChI is InChI=1S/C23H27N5O4/c1-31-19-6-5-16(13-20(19)32-2)18-7-8-25-21(26-18)14-17(24)23(30)28-11-9-27(10-12-28)22(29)15-3-4-15/h5-8,13-15H,3-4,9-12,24H2,1-2H3/b17-14-.
What are the key properties of (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one?
(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one has a molecular weight of 437.50 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167401035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).