About N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (PubChem CID 71603238) has the molecular formula C28H37ClN8O
and a molecular weight of 537.11 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
|---|
| PubChem CID | 71603238 |
|---|
| Molecular Formula | C28H37ClN8O |
|---|
| Molecular Weight | 537.11 g/mol |
|---|
| Exact Mass | 536.28 |
|---|
| IUPAC Name | N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
|---|
| SMILES | Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl |
|---|
| InChI | InChI=1S/C28H37ClN8O/c1-20-26(29)28(35-27(33-20)23-12-11-22(18-31-23)36(2)3)32-19-24(21-8-5-4-6-9-21)34-25(38)10-7-15-37-16-13-30-14-17-37/h4-6,8-9,11-12,18,24,30H,7,10,13-17,19H2,1-3H3,(H,34,38)(H,32,33,35)/t24-/m0/s1 |
|---|
| InChIKey | PLSOHYMTXJFTJD-DEOSSOPVSA-N |
|---|
| XLogP | 3.52 |
|---|
| TPSA | 98.31 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.11 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (CID 71603238) is N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The InChIKey is PLSOHYMTXJFTJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37ClN8O/c1-20-26(29)28(35-27(33-20)23-12-11-22(18-31-23)36(2)3)32-19-24(21-8-5-4-6-9-21)34-25(38)10-7-15-37-16-13-30-14-17-37/h4-6,8-9,11-12,18,24,30H,7,10,13-17,19H2,1-3H3,(H,34,38)(H,32,33,35)/t24-/m0/s1.
What are the key properties of N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide has a molecular weight of 537.11 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 71603238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).