2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one

C26H32N8O3 — CID 122474947

IUPAC2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)C1
InChIInChI=1S/C26H32N8O3/c1-2-23(36)33-9-3-4-21(17-33)34-18-28-25(37)22-16-27-26(30-24(22)34)29-19-5-7-20(8-6-19)32-12-10-31(11-13-32)14-15-35/h2,5-8,16,18,21,35H,1,3-4,9-15,17H2,(H,27,29,30)
InChIKeyZMIUTMUYQGUUCK-UHFFFAOYSA-N
MW504.60 g/mol
LogP1.39
Rot. Bonds7

About 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one

2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 122474947) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
PubChem CID122474947
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)C1
InChIInChI=1S/C26H32N8O3/c1-2-23(36)33-9-3-4-21(17-33)34-18-28-25(37)22-16-27-26(30-24(22)34)29-19-5-7-20(8-6-19)32-12-10-31(11-13-32)14-15-35/h2,5-8,16,18,21,35H,1,3-4,9-15,17H2,(H,27,29,30)
InChIKeyZMIUTMUYQGUUCK-UHFFFAOYSA-N
XLogP1.39
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475434
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide
CID 122474454
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 122474652
5-cyclopentyl-7-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]tetrazolo[1,5-f]pteridin-4-one
CID 155525072
N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474521
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 122475699
N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
CID 122474254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one (CID 122474947) is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one is C=CC(=O)N1CCCC(n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)C1.
What is the InChIKey of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is ZMIUTMUYQGUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-2-23(36)33-9-3-4-21(17-33)34-18-28-25(37)22-16-27-26(30-24(22)34)29-19-5-7-20(8-6-19)32-12-10-31(11-13-32)14-15-35/h2,5-8,16,18,21,35H,1,3-4,9-15,17H2,(H,27,29,30).
What are the key properties of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one?
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 504.60 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 122474947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).