(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine

C19H22F2N6 — CID 89343797

IUPAC(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
SMILESC=C(NCC(F)F)[C@@](C)(CC)Nc1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C19H22F2N6/c1-4-19(3,12(2)24-11-15(20)21)27-16-7-9-23-18(26-16)14-10-25-17-13(14)6-5-8-22-17/h5-10,15,24H,2,4,11H2,1,3H3,(H,22,25)(H,23,26,27)/t19-/m1/s1
InChIKeyTUKIBBMNCQULJE-LJQANCHMSA-N
MW372.42 g/mol
LogP3.97
Rot. Bonds8

About (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine

(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine (PubChem CID 89343797) has the molecular formula C19H22F2N6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine.

Molecular Properties

Compound Name(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
PubChem CID89343797
Molecular FormulaC19H22F2N6
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
SMILESC=C(NCC(F)F)[C@@](C)(CC)Nc1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C19H22F2N6/c1-4-19(3,12(2)24-11-15(20)21)27-16-7-9-23-18(26-16)14-10-25-17-13(14)6-5-8-22-17/h5-10,15,24H,2,4,11H2,1,3H3,(H,22,25)(H,23,26,27)/t19-/m1/s1
InChIKeyTUKIBBMNCQULJE-LJQANCHMSA-N
XLogP3.97
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine?
The IUPAC name of (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine (CID 89343797) is (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine.
What is the SMILES notation for (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine?
The canonical SMILES for (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine is C=C(NCC(F)F)[C@@](C)(CC)Nc1ccnc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine?
The InChIKey is TUKIBBMNCQULJE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22F2N6/c1-4-19(3,12(2)24-11-15(20)21)27-16-7-9-23-18(26-16)14-10-25-17-13(14)6-5-8-22-17/h5-10,15,24H,2,4,11H2,1,3H3,(H,22,25)(H,23,26,27)/t19-/m1/s1.
What are the key properties of (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine?
(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine has a molecular weight of 372.42 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine is sourced from PubChem (CID 89343797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).