phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate

C38H40N6O4 — CID 155689137

IUPACphenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESC=C/C(=C\C=C/C)c1ccnc(Nc2cc(NC(=O)c3ccc(N4CCN(C(=O)OCOCc5ccccc5)CC4)cc3)ccc2C)n1
InChIInChI=1S/C38H40N6O4/c1-4-6-12-30(5-2)34-19-20-39-37(41-34)42-35-25-32(16-13-28(35)3)40-36(45)31-14-17-33(18-15-31)43-21-23-44(24-22-43)38(46)48-27-47-26-29-10-8-7-9-11-29/h4-20,25H,2,21-24,26-27H2,1,3H3,(H,40,45)(H,39,41,42)/b6-4-,30-12+
InChIKeyGRNHFQKQZZAURL-VCBMJTQQSA-N
MW644.78 g/mol
LogP7.36
Rot. Bonds12

About phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate

phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 155689137) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID155689137
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC Namephenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESC=C/C(=C\C=C/C)c1ccnc(Nc2cc(NC(=O)c3ccc(N4CCN(C(=O)OCOCc5ccccc5)CC4)cc3)ccc2C)n1
InChIInChI=1S/C38H40N6O4/c1-4-6-12-30(5-2)34-19-20-39-37(41-34)42-35-25-32(16-13-28(35)3)40-36(45)31-14-17-33(18-15-31)43-21-23-44(24-22-43)38(46)48-27-47-26-29-10-8-7-9-11-29/h4-20,25H,2,21-24,26-27H2,1,3H3,(H,40,45)(H,39,41,42)/b6-4-,30-12+
InChIKeyGRNHFQKQZZAURL-VCBMJTQQSA-N
XLogP7.36
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
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4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 170203235
N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703669
ethyl 4-[2-(phenylcarbamoyl)-4-pyridinyl]piperazine-1-carboxylate
CID 109215966
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552
[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174610525
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
2-(2,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313508
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155688874

Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 155689137) is phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate is C=C/C(=C\C=C/C)c1ccnc(Nc2cc(NC(=O)c3ccc(N4CCN(C(=O)OCOCc5ccccc5)CC4)cc3)ccc2C)n1.
What is the InChIKey of phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is GRNHFQKQZZAURL-VCBMJTQQSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-4-6-12-30(5-2)34-19-20-39-37(41-34)42-35-25-32(16-13-28(35)3)40-36(45)31-14-17-33(18-15-31)43-21-23-44(24-22-43)38(46)48-27-47-26-29-10-8-7-9-11-29/h4-20,25H,2,21-24,26-27H2,1,3H3,(H,40,45)(H,39,41,42)/b6-4-,30-12+.
What are the key properties of phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155689137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).