(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide

C32H47ClN6O3 — CID 176704363

IUPAC(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC
InChIInChI=1S/C32H47ClN6O3/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3/b28-22+,34-29-
InChIKeyJOAQRLDVOZNCPU-FXNODUMPSA-N
MW599.22 g/mol
LogP5.74
Rot. Bonds13

About (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide

(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide (PubChem CID 176704363) has the molecular formula C32H47ClN6O3 and a molecular weight of 599.22 g/mol. Its IUPAC name is (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide.

Molecular Properties

Compound Name(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide
PubChem CID176704363
Molecular FormulaC32H47ClN6O3
Molecular Weight599.22 g/mol
Exact Mass598.34
IUPAC Name(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC
InChIInChI=1S/C32H47ClN6O3/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3/b28-22+,34-29-
InChIKeyJOAQRLDVOZNCPU-FXNODUMPSA-N
XLogP5.74
TPSA105.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.22
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide with MolForge

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Related Compounds

1-[2-ethyl-4-(4-hydroxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
CID 137299054
1-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 137299120
1-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
CID 137299166
1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 137299180
4-(4-hydroxyphenyl)-N,N-dimethyl-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 137299181
1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 156653045
2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
CID 67612550
1-[4-[2-Amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 70671461
[4-[2-Amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 70671595
Ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 70671737
1-[2-Amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxamide
CID 70671738
2-[[2-Amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
CID 77323066

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide?
The IUPAC name of (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide (CID 176704363) is (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide.
What is the SMILES notation for (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide?
The canonical SMILES for (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide is [H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC.
What is the InChIKey of (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide?
The InChIKey is JOAQRLDVOZNCPU-FXNODUMPSA-N. The full InChI is InChI=1S/C32H47ClN6O3/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3/b28-22+,34-29-.
What are the key properties of (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide?
(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide has a molecular weight of 599.22 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide is sourced from PubChem (CID 176704363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).