(4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide

C26H28N6O3 — CID 171904200

About (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide

(4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide (PubChem CID 171904200) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide
• PubChem CID: 171904200
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(C(N)=O)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N
• InChI: InChI=1S/C26H28N6O3/c1-2-21(33)32-15-14-31(16-18(32)10-13-27)24-19-9-12-26(35-25(19)30-23(29-24)22(28)34)11-5-7-17-6-3-4-8-20(17)26/h2-4,6,8,18H,1,5,7,9-12,14-16H2,(H2,28,34)/t18-,26-/m0/s1
• InChIKey: ZHTQSDIESGMQTF-QYBDOPJKSA-N
• XLogP: 2.25
• TPSA: 125.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide?

The IUPAC name of (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide (CID 171904200) is (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide.

What is the SMILES notation for (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide?

The canonical SMILES for (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide is C=CC(=O)N1CCN(c2nc(C(N)=O)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N.

What is the InChIKey of (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide?

The InChIKey is ZHTQSDIESGMQTF-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-21(33)32-15-14-31(16-18(32)10-13-27)24-19-9-12-26(35-25(19)30-23(29-24)22(28)34)11-5-7-17-6-3-4-8-20(17)26/h2-4,6,8,18H,1,5,7,9-12,14-16H2,(H2,28,34)/t18-,26-/m0/s1.

What are the key properties of (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide?

(4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide is sourced from PubChem (CID 171904200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).