methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate

C29H30N4O5 — CID 158598043

IUPACmethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)C=CC2
InChIInChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)25-21-12-8-14-23(21)31-26(33-25)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4/h5-13,15H,14,16-17H2,1-4H3,(H,30,36)(H,32,35)
InChIKeySIPMNUGBJGSMHB-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.71
Rot. Bonds7

About methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 158598043) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate
PubChem CID158598043
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Namemethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)C=CC2
InChIInChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)25-21-12-8-14-23(21)31-26(33-25)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4/h5-13,15H,14,16-17H2,1-4H3,(H,30,36)(H,32,35)
InChIKeySIPMNUGBJGSMHB-UHFFFAOYSA-N
XLogP4.71
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

Phenyl-[(2-phenyl-quinazoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10810808
Methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate
CID 42613076
Methyl 2-(3-((N-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)-2-(dimethylamino)acetamido)methyl)phenyl)acetate
CID 42614031
Methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
CID 42614032
Methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 42614034
Methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate
CID 42614102
Methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 42614103
Methyl 2-(3-((N-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)-4-(dimethylamino)butanamido)methyl)phenyl)acetate
CID 42614105
Methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenyl]acetate
CID 57824825
Methyl 4-((3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)(3-(2-methoxy-2-oxoethyl)benzyl)amino)-4-oxobutanoate
CID 57824839
2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
CID 139560408
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
CID 139561064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 158598043) is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)C=CC2.
What is the InChIKey of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is SIPMNUGBJGSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)25-21-12-8-14-23(21)31-26(33-25)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4/h5-13,15H,14,16-17H2,1-4H3,(H,30,36)(H,32,35).
What are the key properties of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 514.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 158598043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).