N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C28H27FN10O — CID 58597139

IUPACN-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cn(C5CCC(c6nn[nH]n6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIInChI=1S/C28H27FN10O/c1-14-9-15(2)24-22(10-14)34-28(40-24)33-21-8-5-17(11-20(21)29)19-12-39(27-23(19)25(30)31-13-32-27)18-6-3-16(4-7-18)26-35-37-38-36-26/h5,8-13,16,18H,3-4,6-7H2,1-2H3,(H,33,34)(H2,30,31,32)(H,35,36,37,38)
InChIKeyTYNIFWZQDDQRHL-UHFFFAOYSA-N
MW538.59 g/mol
LogP5.73
Rot. Bonds5

About N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 58597139) has the molecular formula C28H27FN10O and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
PubChem CID58597139
Molecular FormulaC28H27FN10O
Molecular Weight538.59 g/mol
Exact Mass538.24
IUPAC NameN-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cn(C5CCC(c6nn[nH]n6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIInChI=1S/C28H27FN10O/c1-14-9-15(2)24-22(10-14)34-28(40-24)33-21-8-5-17(11-20(21)29)19-12-39(27-23(19)25(30)31-13-32-27)18-6-3-16(4-7-18)26-35-37-38-36-26/h5,8-13,16,18H,3-4,6-7H2,1-2H3,(H,33,34)(H2,30,31,32)(H,35,36,37,38)
InChIKeyTYNIFWZQDDQRHL-UHFFFAOYSA-N
XLogP5.73
TPSA149.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 58597139) is N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is Cc1cc(C)c2oc(Nc3ccc(-c4cn(C5CCC(c6nn[nH]n6)CC5)c5ncnc(N)c45)cc3F)nc2c1.
What is the InChIKey of N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is TYNIFWZQDDQRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN10O/c1-14-9-15(2)24-22(10-14)34-28(40-24)33-21-8-5-17(11-20(21)29)19-12-39(27-23(19)25(30)31-13-32-27)18-6-3-16(4-7-18)26-35-37-38-36-26/h5,8-13,16,18H,3-4,6-7H2,1-2H3,(H,33,34)(H2,30,31,32)(H,35,36,37,38).
What are the key properties of N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 538.59 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(2H-tetrazol-5-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58597139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).