(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide

C30H40N6O3 — CID 171904201

IUPAC(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(=O)N[C@H](C)CN(C)C)nc3c2CC[C@@]2(CCCc4cccc(C)c42)O3)CC1
InChIInChI=1S/C30H40N6O3/c1-6-24(37)35-15-17-36(18-16-35)27-23-12-14-30(13-8-11-22-10-7-9-20(2)25(22)30)39-29(23)33-26(32-27)28(38)31-21(3)19-34(4)5/h6-7,9-10,21H,1,8,11-19H2,2-5H3,(H,31,38)/t21-,30-/m1/s1
InChIKeyCTTJQAZVWREPCK-IIMAJNMQSA-N
MW532.69 g/mol
LogP2.86
Rot. Bonds6

About (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide

(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 171904201) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide
PubChem CID171904201
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(=O)N[C@H](C)CN(C)C)nc3c2CC[C@@]2(CCCc4cccc(C)c42)O3)CC1
InChIInChI=1S/C30H40N6O3/c1-6-24(37)35-15-17-36(18-16-35)27-23-12-14-30(13-8-11-22-10-7-9-20(2)25(22)30)39-29(23)33-26(32-27)28(38)31-21(3)19-34(4)5/h6-7,9-10,21H,1,8,11-19H2,2-5H3,(H,31,38)/t21-,30-/m1/s1
InChIKeyCTTJQAZVWREPCK-IIMAJNMQSA-N
XLogP2.86
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide (CID 171904201) is (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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(=O)N[C@H](C)CN(C)C)nc3c2CC[C@@]2(CCCc4cccc(C)c42)O3)CC1.
What is the InChIKey of (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 CTTJQAZVWREPCK-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-6-24(37)35-15-17-36(18-16-35)27-23-12-14-30(13-8-11-22-10-7-9-20(2)25(22)30)39-29(23)33-26(32-27)28(38)31-21(3)19-34(4)5/h6-7,9-10,21H,1,8,11-19H2,2-5H3,(H,31,38)/t21-,30-/m1/s1.
What are the key properties of (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(4-prop-2-enoylpiperazin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxamide?
(4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 532.69 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-5-methyl-4'-(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 171904201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).