N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
C51H44F6N14O4 — CID 123488414
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)N(C2CC2Cc2ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc2N2Cc4cnc(N)nc4N(C)C2=O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIInChI=1S/C51H44F6N14O4/c1-26-11-13-36(61-44(72)29-7-5-9-34(17-29)50(52,53)54)20-38(26)69-25-33-23-60-47(63-41-15-27(2)66-68(41)4)65-43(33)71(49(69)75)40-19-31(40)16-28-12-14-37(62-45(73)30-8-6-10-35(18-30)51(55,56)57)21-39(28)70-24-32-22-59-46(58)64-42(32)67(3)48(70)74/h5-15,17-18,20-23,31,40H,16,19,24-25H2,1-4H3,(H,61,72)(H,62,73)(H2,58,59,64)(H,60,63,65)
InChIKeyDDQNZOAQTUSYLU-UHFFFAOYSA-N
MW1030.99 g/mol
LogP9.64
Rot. Bonds11
About N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123488414) has the molecular formula C51H44F6N14O4 and a molecular weight of 1030.99 g/mol. Its IUPAC name is N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 123488414 |
| Molecular Formula | C51H44F6N14O4 |
| Molecular Weight | 1030.99 g/mol |
| Exact Mass | 1030.36 |
| IUPAC Name | N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide |
| SMILES | Cc1cc(Nc2ncc3c(n2)N(C2CC2Cc2ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc2N2Cc4cnc(N)nc4N(C)C2=O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1 |
| InChI | InChI=1S/C51H44F6N14O4/c1-26-11-13-36(61-44(72)29-7-5-9-34(17-29)50(52,53)54)20-38(26)69-25-33-23-60-47(63-41-15-27(2)66-68(41)4)65-43(33)71(49(69)75)40-19-31(40)16-28-12-14-37(62-45(73)30-8-6-10-35(18-30)51(55,56)57)21-39(28)70-24-32-22-59-46(58)64-42(32)67(3)48(70)74/h5-15,17-18,20-23,31,40H,16,19,24-25H2,1-4H3,(H,61,72)(H,62,73)(H2,58,59,64)(H,60,63,65) |
| InChIKey | DDQNZOAQTUSYLU-UHFFFAOYSA-N |
| XLogP | 9.64 |
| TPSA | 212.73 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 75 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1030.99 |
| LogP ≤ 5 | 9.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 123488414) is N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C2CC2Cc2ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc2N2Cc4cnc(N)nc4N(C)C2=O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1.
What is the InChIKey of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DDQNZOAQTUSYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F6N14O4/c1-26-11-13-36(61-44(72)29-7-5-9-34(17-29)50(52,53)54)20-38(26)69-25-33-23-60-47(63-41-15-27(2)66-68(41)4)65-43(33)71(49(69)75)40-19-31(40)16-28-12-14-37(62-45(73)30-8-6-10-35(18-30)51(55,56)57)21-39(28)70-24-32-22-59-46(58)64-42(32)67(3)48(70)74/h5-15,17-18,20-23,31,40H,16,19,24-25H2,1-4H3,(H,61,72)(H,62,73)(H2,58,59,64)(H,60,63,65).
What are the key properties of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1030.99 g/mol, XLogP of 9.64, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 123488414 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.