1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C26H34N6O3 — CID 126540561

IUPAC1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1
InChIInChI=1S/C26H34N6O3/c1-5-23(33)31-12-10-30(11-13-31)16-20-6-8-21(9-7-20)19(4)28-25-27-14-22-17-35-26(34)32(15-18(2)3)24(22)29-25/h5-9,14,18-19H,1,10-13,15-17H2,2-4H3,(H,27,28,29)/t19-/m0/s1
InChIKeyACPTZVNKQXQCNO-IBGZPJMESA-N
MW478.60 g/mol
LogP3.59
Rot. Bonds8

About 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540561) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126540561
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1
InChIInChI=1S/C26H34N6O3/c1-5-23(33)31-12-10-30(11-13-31)16-20-6-8-21(9-7-20)19(4)28-25-27-14-22-17-35-26(34)32(15-18(2)3)24(22)29-25/h5-9,14,18-19H,1,10-13,15-17H2,2-4H3,(H,27,28,29)/t19-/m0/s1
InChIKeyACPTZVNKQXQCNO-IBGZPJMESA-N
XLogP3.59
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

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CID 135125140
Mutant IDH1 inhibitor
CID 71542482
1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540358
US10696665, Example 8
CID 132219373
4,4-dimethyl-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 132219770
1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 134464493
US10696665, Example 16
CID 139507515
1-propan-2-yl-7-[[(1R)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155529102
1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155548929
1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 164612861
1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 164629040
(4S)-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541809

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540561) is 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is ACPTZVNKQXQCNO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N6O3/c1-5-23(33)31-12-10-30(11-13-31)16-20-6-8-21(9-7-20)19(4)28-25-27-14-22-17-35-26(34)32(15-18(2)3)24(22)29-25/h5-9,14,18-19H,1,10-13,15-17H2,2-4H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 478.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).