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

C28H40ClN7O — CID 66658952

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

(1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 66658952) has the molecular formula C28H40ClN7O and a molecular weight of 526.13 g/mol. Its IUPAC name is (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
• PubChem CID: 66658952
• Molecular Formula: C28H40ClN7O
• Molecular Weight: 526.13 g/mol
• Exact Mass: 525.30
• IUPAC Name: (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]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(Nc2ccc3c(c2)CCN3CCN(C)C)ncc1Cl
• InChI: InChI=1S/C28H40ClN7O/c1-27(2)18-14-20(25(37)30-4)28(3,23(27)15-18)34-24-21(29)16-31-26(33-24)32-19-7-8-22-17(13-19)9-10-36(22)12-11-35(5)6/h7-8,13,16,18,20,23H,9-12,14-15H2,1-6H3,(H,30,37)(H2,31,32,33,34)/t18-,20+,23+,28-/m0/s1
• InChIKey: NQJBUFZLYYOQFZ-HMVCEBKCSA-N
• XLogP: 4.40
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.13
LogP ≤ 5	4.40
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,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?

The IUPAC name of (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (CID 66658952) is (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

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

The canonical SMILES for (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]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(Nc2ccc3c(c2)CCN3CCN(C)C)ncc1Cl.

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

The InChIKey is NQJBUFZLYYOQFZ-HMVCEBKCSA-N. The full InChI is InChI=1S/C28H40ClN7O/c1-27(2)18-14-20(25(37)30-4)28(3,23(27)15-18)34-24-21(29)16-31-26(33-24)32-19-7-8-22-17(13-19)9-10-36(22)12-11-35(5)6/h7-8,13,16,18,20,23H,9-12,14-15H2,1-6H3,(H,30,37)(H2,31,32,33,34)/t18-,20+,23+,28-/m0/s1.

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

(1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 526.13 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,5R)-2-[[5-chloro-2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 66658952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).