N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine

C30H40N6O2S — CID 146245706

IUPACN-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/CC)/C=N/C)c(NC3CC4(CCN(S(C)(=O)=O)C4)C3)n2)c1
InChIInChI=1S/C30H40N6O2S/c1-7-10-25(18-31-3)27-19-32-28(24-12-9-11-23(15-24)22(8-2)20-35(4)5)34-29(27)33-26-16-30(17-26)13-14-36(21-30)39(6,37)38/h8-12,15,18-20,26H,2,7,13-14,16-17,21H2,1,3-6H3,(H,32,33,34)/b22-20+,25-10+,31-18+
InChIKeyDTRWTAIGTNDDCZ-NPJMTDOZSA-N
MW548.76 g/mol
LogP4.95
Rot. Bonds10

About N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine

N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine (PubChem CID 146245706) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine.

Molecular Properties

Compound NameN-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine
PubChem CID146245706
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC NameN-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/CC)/C=N/C)c(NC3CC4(CCN(S(C)(=O)=O)C4)C3)n2)c1
InChIInChI=1S/C30H40N6O2S/c1-7-10-25(18-31-3)27-19-32-28(24-12-9-11-23(15-24)22(8-2)20-35(4)5)34-29(27)33-26-16-30(17-26)13-14-36(21-30)39(6,37)38/h8-12,15,18-20,26H,2,7,13-14,16-17,21H2,1,3-6H3,(H,32,33,34)/b22-20+,25-10+,31-18+
InChIKeyDTRWTAIGTNDDCZ-NPJMTDOZSA-N
XLogP4.95
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine?
The IUPAC name of N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine (CID 146245706) is N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine.
What is the SMILES notation for N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine?
The canonical SMILES for N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/CC)/C=N/C)c(NC3CC4(CCN(S(C)(=O)=O)C4)C3)n2)c1.
What is the InChIKey of N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine?
The InChIKey is DTRWTAIGTNDDCZ-NPJMTDOZSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-7-10-25(18-31-3)27-19-32-28(24-12-9-11-23(15-24)22(8-2)20-35(4)5)34-29(27)33-26-16-30(17-26)13-14-36(21-30)39(6,37)38/h8-12,15,18-20,26H,2,7,13-14,16-17,21H2,1,3-6H3,(H,32,33,34)/b22-20+,25-10+,31-18+.
What are the key properties of N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine?
N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine has a molecular weight of 548.76 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine is sourced from PubChem (CID 146245706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).