(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine

C31H46N8O — CID 163223443

IUPAC(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine
SMILESCC/C=C(N)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3)C1.CN1CCCC1
InChIInChI=1S/C26H35N7O.C5H11N/c1-4-7-23(27)30-24(20-9-6-5-8-17(20)2)32-13-12-21-22(16-32)29-26(34-3)31-25(21)33-14-18-10-11-19(15-33)28-18;1-6-4-2-3-5-6/h5-9,18-19,28H,4,10-16,27H2,1-3H3;2-5H2,1H3/b23-7+,30-24+;
InChIKeyQZVBPNIEARDMOL-QQAFGPLGSA-N
MW546.76 g/mol
LogP3.46
Rot. Bonds5

About (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine

(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine (PubChem CID 163223443) has the molecular formula C31H46N8O and a molecular weight of 546.76 g/mol. Its IUPAC name is (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine.

Molecular Properties

Compound Name(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine
PubChem CID163223443
Molecular FormulaC31H46N8O
Molecular Weight546.76 g/mol
Exact Mass546.38
IUPAC Name(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine
SMILESCC/C=C(N)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3)C1.CN1CCCC1
InChIInChI=1S/C26H35N7O.C5H11N/c1-4-7-23(27)30-24(20-9-6-5-8-17(20)2)32-13-12-21-22(16-32)29-26(34-3)31-25(21)33-14-18-10-11-19(15-33)28-18;1-6-4-2-3-5-6/h5-9,18-19,28H,4,10-16,27H2,1-3H3;2-5H2,1H3/b23-7+,30-24+;
InChIKeyQZVBPNIEARDMOL-QQAFGPLGSA-N
XLogP3.46
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine with MolForge

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Related Compounds

6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
N-(1-benzylpiperidin-4-yl)-4-(1,4-diazepan-1-yl)-6-methylpyrimidin-2-amine
CID 46225973
N-(1-benzylpiperidin-4-yl)-6-methyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine
CID 46225992
N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine
CID 46226005
N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 46226012
1-ethyl-3-[4-[(1S,9R)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71605056
1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71605057
4-N-butyl-7-(2-phenylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 145988125
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 73671687
US9828374, Example 26
CID 118912078
US9828374, Example 23
CID 129137398
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine?
The IUPAC name of (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine (CID 163223443) is (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine.
What is the SMILES notation for (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine?
The canonical SMILES for (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine is CC/C=C(N)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3)C1.CN1CCCC1.
What is the InChIKey of (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine?
The InChIKey is QZVBPNIEARDMOL-QQAFGPLGSA-N. The full InChI is InChI=1S/C26H35N7O.C5H11N/c1-4-7-23(27)30-24(20-9-6-5-8-17(20)2)32-13-12-21-22(16-32)29-26(34-3)31-25(21)33-14-18-10-11-19(15-33)28-18;1-6-4-2-3-5-6/h5-9,18-19,28H,4,10-16,27H2,1-3H3;2-5H2,1H3/b23-7+,30-24+;.
What are the key properties of (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine?
(E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine has a molecular weight of 546.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(E)-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-methylphenyl)methylidene]amino]but-1-en-1-amine;1-methylpyrrolidine is sourced from PubChem (CID 163223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).