N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

C25H24F3N7 — CID 68987741

IUPACN-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)ccc1N1C[C@@H]2C[C@H]1CN2CC(F)(F)F
InChIInChI=1S/C25H24F3N7/c1-15-8-18(2-3-22(15)35-13-19-10-20(35)12-34(19)14-25(26,27)28)32-24-30-7-5-21(33-24)17-9-16-4-6-29-23(16)31-11-17/h2-9,11,19-20H,10,12-14H2,1H3,(H,29,31)(H,30,32,33)/t19-,20-/m0/s1
InChIKeyXUQQRMJHJQJMML-PMACEKPBSA-N
MW479.51 g/mol
LogP4.90
Rot. Bonds5

About N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 68987741) has the molecular formula C25H24F3N7 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID68987741
Molecular FormulaC25H24F3N7
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC NameN-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)ccc1N1C[C@@H]2C[C@H]1CN2CC(F)(F)F
InChIInChI=1S/C25H24F3N7/c1-15-8-18(2-3-22(15)35-13-19-10-20(35)12-34(19)14-25(26,27)28)32-24-30-7-5-21(33-24)17-9-16-4-6-29-23(16)31-11-17/h2-9,11,19-20H,10,12-14H2,1H3,(H,29,31)(H,30,32,33)/t19-,20-/m0/s1
InChIKeyXUQQRMJHJQJMML-PMACEKPBSA-N
XLogP4.90
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (CID 68987741) is N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)ccc1N1C[C@@H]2C[C@H]1CN2CC(F)(F)F.
What is the InChIKey of N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is XUQQRMJHJQJMML-PMACEKPBSA-N. The full InChI is InChI=1S/C25H24F3N7/c1-15-8-18(2-3-22(15)35-13-19-10-20(35)12-34(19)14-25(26,27)28)32-24-30-7-5-21(33-24)17-9-16-4-6-29-23(16)31-11-17/h2-9,11,19-20H,10,12-14H2,1H3,(H,29,31)(H,30,32,33)/t19-,20-/m0/s1.
What are the key properties of N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 479.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 68987741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).