(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C26H26ClFN8O2 — CID 166633954

IUPAC(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@H]2c2ccc(C)cc2Cl)cn1
InChIInChI=1S/C26H26ClFN8O2/c1-4-36-12-15(11-31-36)10-30-24(37)20-14(3)32-25(34-22(20)16-6-5-13(2)9-17(16)27)35-26-33-19-8-7-18(28)21(29)23(19)38-26/h5-9,11-12,22H,4,10,29H2,1-3H3,(H,30,37)(H2,32,33,34,35)/t22-/m0/s1
InChIKeyIYXWIOZZAOICJH-QFIPXVFZSA-N
MW537.00 g/mol
LogP4.43
Rot. Bonds6

About (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 166633954) has the molecular formula C26H26ClFN8O2 and a molecular weight of 537.00 g/mol. Its IUPAC name is (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID166633954
Molecular FormulaC26H26ClFN8O2
Molecular Weight537.00 g/mol
Exact Mass536.19
IUPAC Name(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@H]2c2ccc(C)cc2Cl)cn1
InChIInChI=1S/C26H26ClFN8O2/c1-4-36-12-15(11-31-36)10-30-24(37)20-14(3)32-25(34-22(20)16-6-5-13(2)9-17(16)27)35-26-33-19-8-7-18(28)21(29)23(19)38-26/h5-9,11-12,22H,4,10,29H2,1-3H3,(H,30,37)(H2,32,33,34,35)/t22-/m0/s1
InChIKeyIYXWIOZZAOICJH-QFIPXVFZSA-N
XLogP4.43
TPSA135.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 166633954) is (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@H]2c2ccc(C)cc2Cl)cn1.
What is the InChIKey of (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is IYXWIOZZAOICJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClFN8O2/c1-4-36-12-15(11-31-36)10-30-24(37)20-14(3)32-25(34-22(20)16-6-5-13(2)9-17(16)27)35-26-33-19-8-7-18(28)21(29)23(19)38-26/h5-9,11-12,22H,4,10,29H2,1-3H3,(H,30,37)(H2,32,33,34,35)/t22-/m0/s1.
What are the key properties of (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 537.00 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 166633954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).