(1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

C27H38ClN7O — CID 24984338

About (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 24984338) has the molecular formula C27H38ClN7O and a molecular weight of 512.10 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
• PubChem CID: 24984338
• Molecular Formula: C27H38ClN7O
• Molecular Weight: 512.10 g/mol
• Exact Mass: 511.28
• IUPAC Name: (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
• SMILES: CNC(=O)[C@H]1C[C@@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
• InChI: InChI=1S/C27H38ClN7O/c1-26(2)17-14-20(24(36)29-4)27(3,22(26)15-17)33-23-21(28)16-30-25(32-23)31-18-6-8-19(9-7-18)35-12-10-34(5)11-13-35/h6-9,16-17,20,22H,10-15H2,1-5H3,(H,29,36)(H2,30,31,32,33)/t17-,20-,22-,27+/m1/s1
• InChIKey: BEXLCMQPDJUILP-ZTTZPIBDSA-N
• XLogP: 4.22
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.10
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?

The IUPAC name of (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (CID 24984338) is (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?

The canonical SMILES for (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is CNC(=O)[C@H]1C[C@@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.

What is the InChIKey of (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?

The InChIKey is BEXLCMQPDJUILP-ZTTZPIBDSA-N. The full InChI is InChI=1S/C27H38ClN7O/c1-26(2)17-14-20(24(36)29-4)27(3,22(26)15-17)33-23-21(28)16-30-25(32-23)31-18-6-8-19(9-7-18)35-12-10-34(5)11-13-35/h6-9,16-17,20,22H,10-15H2,1-5H3,(H,29,36)(H2,30,31,32,33)/t17-,20-,22-,27+/m1/s1.

What are the key properties of (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?

(1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 512.10 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 24984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).