(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

C31H45ClFN7O — CID 66658761

IUPAC(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
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc(Cl)c(N[C@@]4(C)[C@@H](C(=O)NC)C[C@H]5C[C@@H]4C5(C)C)n3)cc2F)CC1
InChIInChI=1S/C31H45ClFN7O/c1-7-39(8-2)21-11-13-40(14-12-21)25-10-9-20(17-24(25)33)36-29-35-18-23(32)27(37-29)38-31(5)22(28(41)34-6)15-19-16-26(31)30(19,3)4/h9-10,17-19,21-22,26H,7-8,11-16H2,1-6H3,(H,34,41)(H2,35,36,37,38)/t19-,22+,26+,31-/m0/s1
InChIKeyLTBQZFSJSMCEGQ-MZPISRKQSA-N
MW586.20 g/mol
LogP5.92
Rot. Bonds9

About (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

(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 (PubChem CID 66658761) has the molecular formula C31H45ClFN7O and a molecular weight of 586.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66658761
Molecular FormulaC31H45ClFN7O
Molecular Weight586.20 g/mol
Exact Mass585.34
IUPAC Name(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
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc(Cl)c(N[C@@]4(C)[C@@H](C(=O)NC)C[C@H]5C[C@@H]4C5(C)C)n3)cc2F)CC1
InChIInChI=1S/C31H45ClFN7O/c1-7-39(8-2)21-11-13-40(14-12-21)25-10-9-20(17-24(25)33)36-29-35-18-23(32)27(37-29)38-31(5)22(28(41)34-6)15-19-16-26(31)30(19,3)4/h9-10,17-19,21-22,26H,7-8,11-16H2,1-6H3,(H,34,41)(H2,35,36,37,38)/t19-,22+,26+,31-/m0/s1
InChIKeyLTBQZFSJSMCEGQ-MZPISRKQSA-N
XLogP5.92
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.20
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C1CCN(c2ccc(Nc3ncc(Cl)c(N[C@@]4(C)[C@@H](C(=O)NC)C[C@H]5C[C@@H]4C5(C)C)n3)cc2F)CC1.
What is the InChIKey of (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?
The InChIKey is LTBQZFSJSMCEGQ-MZPISRKQSA-N. The full InChI is InChI=1S/C31H45ClFN7O/c1-7-39(8-2)21-11-13-40(14-12-21)25-10-9-20(17-24(25)33)36-29-35-18-23(32)27(37-29)38-31(5)22(28(41)34-6)15-19-16-26(31)30(19,3)4/h9-10,17-19,21-22,26H,7-8,11-16H2,1-6H3,(H,34,41)(H2,35,36,37,38)/t19-,22+,26+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.20 g/mol, XLogP of 5.92, 9 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-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 66658761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).