4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

C23H33ClN6O — CID 56663173

IUPAC4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N)n3)cc2CC1
InChIInChI=1S/C23H33ClN6O/c1-31-13-12-30-10-8-16-6-7-18(14-17(16)9-11-30)27-23-26-15-19(24)22(29-23)28-21-5-3-2-4-20(21)25/h6-7,14-15,20-21H,2-5,8-13,25H2,1H3,(H2,26,27,28,29)/t20-,21-/m1/s1
InChIKeyBRCAAXPOGGBGLV-NHCUHLMSSA-N
MW445.01 g/mol
LogP3.60
Rot. Bonds7

About 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (PubChem CID 56663173) has the molecular formula C23H33ClN6O and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
PubChem CID56663173
Molecular FormulaC23H33ClN6O
Molecular Weight445.01 g/mol
Exact Mass444.24
IUPAC Name4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N)n3)cc2CC1
InChIInChI=1S/C23H33ClN6O/c1-31-13-12-30-10-8-16-6-7-18(14-17(16)9-11-30)27-23-26-15-19(24)22(29-23)28-21-5-3-2-4-20(21)25/h6-7,14-15,20-21H,2-5,8-13,25H2,1H3,(H2,26,27,28,29)/t20-,21-/m1/s1
InChIKeyBRCAAXPOGGBGLV-NHCUHLMSSA-N
XLogP3.60
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (CID 56663173) is 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N)n3)cc2CC1.
What is the InChIKey of 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The InChIKey is BRCAAXPOGGBGLV-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H33ClN6O/c1-31-13-12-30-10-8-16-6-7-18(14-17(16)9-11-30)27-23-26-15-19(24)22(29-23)28-21-5-3-2-4-20(21)25/h6-7,14-15,20-21H,2-5,8-13,25H2,1H3,(H2,26,27,28,29)/t20-,21-/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine has a molecular weight of 445.01 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56663173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).