4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide

C32H37N7O3 — CID 163374670

IUPAC4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(=O)N[C@H](C)CN(C)C)nc3c2CCC(c2cccc4ccccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H37N7O3/c1-5-28(40)39-18-17-38(20-23(39)15-16-33)30-26-13-14-27(25-12-8-10-22-9-6-7-11-24(22)25)42-32(26)36-29(35-30)31(41)34-21(2)19-37(3)4/h5-12,21,23,27H,1,13-15,17-20H2,2-4H3,(H,34,41)/t21-,23+,27?/m1/s1
InChIKeyUDIIADGOZVQHIM-VZLBMEDKSA-N
MW567.69 g/mol
LogP3.49
Rot. Bonds8

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide (PubChem CID 163374670) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
PubChem CID163374670
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Name4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(=O)N[C@H](C)CN(C)C)nc3c2CCC(c2cccc4ccccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H37N7O3/c1-5-28(40)39-18-17-38(20-23(39)15-16-33)30-26-13-14-27(25-12-8-10-22-9-6-7-11-24(22)25)42-32(26)36-29(35-30)31(41)34-21(2)19-37(3)4/h5-12,21,23,27H,1,13-15,17-20H2,2-4H3,(H,34,41)/t21-,23+,27?/m1/s1
InChIKeyUDIIADGOZVQHIM-VZLBMEDKSA-N
XLogP3.49
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.49
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 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide (CID 163374670) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(C(=O)N[C@H](C)CN(C)C)nc3c2CCC(c2cccc4ccccc24)O3)C[C@@H]1CC#N.
What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is UDIIADGOZVQHIM-VZLBMEDKSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-5-28(40)39-18-17-38(20-23(39)15-16-33)30-26-13-14-27(25-12-8-10-22-9-6-7-11-24(22)25)42-32(26)36-29(35-30)31(41)34-21(2)19-37(3)4/h5-12,21,23,27H,1,13-15,17-20H2,2-4H3,(H,34,41)/t21-,23+,27?/m1/s1.
What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide?
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 163374670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).