3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C28H35N9O2 — CID 156715642

IUPAC3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nn(C)cc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C28H35N9O2/c1-20-24(19-34(4)32-20)30-27-29-15-22-17-36(16-21-9-6-5-7-10-21)28(39)37(26(22)31-27)23-12-14-35(18-23)25(38)11-8-13-33(2)3/h5-11,15,19,23H,12-14,16-18H2,1-4H3,(H,29,30,31)/b11-8+
InChIKeyNERKUIGBQFBJMK-DHZHZOJOSA-N
MW529.65 g/mol
LogP2.92
Rot. Bonds8

About 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 156715642) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID156715642
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nn(C)cc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C28H35N9O2/c1-20-24(19-34(4)32-20)30-27-29-15-22-17-36(16-21-9-6-5-7-10-21)28(39)37(26(22)31-27)23-12-14-35(18-23)25(38)11-8-13-33(2)3/h5-11,15,19,23H,12-14,16-18H2,1-4H3,(H,29,30,31)/b11-8+
InChIKeyNERKUIGBQFBJMK-DHZHZOJOSA-N
XLogP2.92
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 156715642) is 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1nn(C)cc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is NERKUIGBQFBJMK-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-20-24(19-34(4)32-20)30-27-29-15-22-17-36(16-21-9-6-5-7-10-21)28(39)37(26(22)31-27)23-12-14-35(18-23)25(38)11-8-13-33(2)3/h5-11,15,19,23H,12-14,16-18H2,1-4H3,(H,29,30,31)/b11-8+.
What are the key properties of 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 529.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 156715642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).