methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate

C19H15F2N7O2 — CID 135273013

IUPACmethyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C19H15F2N7O2/c1-30-19(29)26-14-9-10(5-7-22-14)24-17-11-6-8-23-16(11)27-18(28-17)13-4-2-3-12(25-13)15(20)21/h2-9,15H,1H3,(H3,22,23,24,26,27,28,29)
InChIKeyBQEUWLSQIXDQRX-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.27
Rot. Bonds5

About methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate

methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate (PubChem CID 135273013) has the molecular formula C19H15F2N7O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
PubChem CID135273013
Molecular FormulaC19H15F2N7O2
Molecular Weight411.37 g/mol
Exact Mass411.13
IUPAC Namemethyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C19H15F2N7O2/c1-30-19(29)26-14-9-10(5-7-22-14)24-17-11-6-8-23-16(11)27-18(28-17)13-4-2-3-12(25-13)15(20)21/h2-9,15H,1H3,(H3,22,23,24,26,27,28,29)
InChIKeyBQEUWLSQIXDQRX-UHFFFAOYSA-N
XLogP4.27
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate (CID 135273013) is methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate is COC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1.
What is the InChIKey of methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The InChIKey is BQEUWLSQIXDQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N7O2/c1-30-19(29)26-14-9-10(5-7-22-14)24-17-11-6-8-23-16(11)27-18(28-17)13-4-2-3-12(25-13)15(20)21/h2-9,15H,1H3,(H3,22,23,24,26,27,28,29).
What are the key properties of methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate has a molecular weight of 411.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 135273013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).