4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide

C26H25ClFN5O — CID 122534382

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)c(F)c1
InChIInChI=1S/C26H25ClFN5O/c27-22-14-30-26(33-24(22)20-10-8-15-4-1-2-7-19(15)20)32-18-6-3-5-17(13-18)31-25(34)21-11-9-16(29)12-23(21)28/h1-2,4,7,9-12,14,17-18H,3,5-6,8,13,29H2,(H,31,34)(H,30,32,33)/t17-,18+/m0/s1
InChIKeyLEOHQQQUDVCLJF-ZWKOTPCHSA-N
MW477.97 g/mol
LogP4.99
Rot. Bonds5

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide (PubChem CID 122534382) has the molecular formula C26H25ClFN5O and a molecular weight of 477.97 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide
PubChem CID122534382
Molecular FormulaC26H25ClFN5O
Molecular Weight477.97 g/mol
Exact Mass477.17
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)c(F)c1
InChIInChI=1S/C26H25ClFN5O/c27-22-14-30-26(33-24(22)20-10-8-15-4-1-2-7-19(15)20)32-18-6-3-5-17(13-18)31-25(34)21-11-9-16(29)12-23(21)28/h1-2,4,7,9-12,14,17-18H,3,5-6,8,13,29H2,(H,31,34)(H,30,32,33)/t17-,18+/m0/s1
InChIKeyLEOHQQQUDVCLJF-ZWKOTPCHSA-N
XLogP4.99
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide (CID 122534382) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide is Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)c(F)c1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide?
The InChIKey is LEOHQQQUDVCLJF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H25ClFN5O/c27-22-14-30-26(33-24(22)20-10-8-15-4-1-2-7-19(15)20)32-18-6-3-5-17(13-18)31-25(34)21-11-9-16(29)12-23(21)28/h1-2,4,7,9-12,14,17-18H,3,5-6,8,13,29H2,(H,31,34)(H,30,32,33)/t17-,18+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide has a molecular weight of 477.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 122534382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).