4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C21H24F3N7O — CID 164544551

IUPAC4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)16-12-27-20(28-13-2-1-5-25-10-13)30-18(16)15-11-26-19-14(15)3-4-17(29-19)31-6-8-32-9-7-31/h3-4,11-13,25H,1-2,5-10H2,(H,26,29)(H,27,28,30)/t13-/m0/s1
InChIKeyLPWGCRHSTHQTQD-ZDUSSCGKSA-N
MW447.47 g/mol
LogP3.04
Rot. Bonds4

About 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164544551) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164544551
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)16-12-27-20(28-13-2-1-5-25-10-13)30-18(16)15-11-26-19-14(15)3-4-17(29-19)31-6-8-32-9-7-31/h3-4,11-13,25H,1-2,5-10H2,(H,26,29)(H,27,28,30)/t13-/m0/s1
InChIKeyLPWGCRHSTHQTQD-ZDUSSCGKSA-N
XLogP3.04
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164544551) is 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12.
What is the InChIKey of 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LPWGCRHSTHQTQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N7O/c22-21(23,24)16-12-27-20(28-13-2-1-5-25-10-13)30-18(16)15-11-26-19-14(15)3-4-17(29-19)31-6-8-32-9-7-31/h3-4,11-13,25H,1-2,5-10H2,(H,26,29)(H,27,28,30)/t13-/m0/s1.
What are the key properties of 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 447.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164544551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).