(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide

C30H43ClN6O2 — CID 66658803

IUPAC(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Cl
InChIInChI=1S/C30H43ClN6O2/c1-19(2)33-27(38)23-16-20-17-25(29(20,3)4)30(23,5)36-26-24(31)18-32-28(35-26)34-21-8-10-22(11-9-21)39-15-14-37-12-6-7-13-37/h8-11,18-20,23,25H,6-7,12-17H2,1-5H3,(H,33,38)(H2,32,34,35,36)/t20-,23+,25+,30-/m0/s1
InChIKeyJBHXDJYYCLKQCD-LUHYLGFGSA-N
MW555.17 g/mol
LogP5.73
Rot. Bonds10

About (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 66658803) has the molecular formula C30H43ClN6O2 and a molecular weight of 555.17 g/mol. Its IUPAC name is (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide
PubChem CID66658803
Molecular FormulaC30H43ClN6O2
Molecular Weight555.17 g/mol
Exact Mass554.31
IUPAC Name(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Cl
InChIInChI=1S/C30H43ClN6O2/c1-19(2)33-27(38)23-16-20-17-25(29(20,3)4)30(23,5)36-26-24(31)18-32-28(35-26)34-21-8-10-22(11-9-21)39-15-14-37-12-6-7-13-37/h8-11,18-20,23,25H,6-7,12-17H2,1-5H3,(H,33,38)(H2,32,34,35,36)/t20-,23+,25+,30-/m0/s1
InChIKeyJBHXDJYYCLKQCD-LUHYLGFGSA-N
XLogP5.73
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(1R,2R,3S,5R)-2-[[5-chloro-2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 66658761
(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 66658991
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
CID 159954612
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683
trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 25005449
5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide
CID 145431239
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide (CID 66658803) is (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide is CC(C)NC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Cl.
What is the InChIKey of (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is JBHXDJYYCLKQCD-LUHYLGFGSA-N. The full InChI is InChI=1S/C30H43ClN6O2/c1-19(2)33-27(38)23-16-20-17-25(29(20,3)4)30(23,5)36-26-24(31)18-32-28(35-26)34-21-8-10-22(11-9-21)39-15-14-37-12-6-7-13-37/h8-11,18-20,23,25H,6-7,12-17H2,1-5H3,(H,33,38)(H2,32,34,35,36)/t20-,23+,25+,30-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide?
(1R,2R,3S,5R)-2-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 555.17 g/mol, XLogP of 5.73, 10 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-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 66658803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).