N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide

C20H24F2N6O — CID 170640611

IUPACN-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(NC(C)C)nc(C(C)(F)F)n1
InChIInChI=1S/C20H24F2N6O/c1-11(2)24-16-8-17(27-18(26-16)19(4,21)22)28-10-20(5-6-20)13-9-23-15(7-14(13)28)25-12(3)29/h7-9,11H,5-6,10H2,1-4H3,(H,23,25,29)(H,24,26,27)
InChIKeyXMZNCSFGWWNCQP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.95
Rot. Bonds5

About N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (PubChem CID 170640611) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
PubChem CID170640611
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC NameN-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(NC(C)C)nc(C(C)(F)F)n1
InChIInChI=1S/C20H24F2N6O/c1-11(2)24-16-8-17(27-18(26-16)19(4,21)22)28-10-20(5-6-20)13-9-23-15(7-14(13)28)25-12(3)29/h7-9,11H,5-6,10H2,1-4H3,(H,23,25,29)(H,24,26,27)
InChIKeyXMZNCSFGWWNCQP-UHFFFAOYSA-N
XLogP3.95
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (CID 170640611) is N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(NC(C)C)nc(C(C)(F)F)n1.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The InChIKey is XMZNCSFGWWNCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-11(2)24-16-8-17(27-18(26-16)19(4,21)22)28-10-20(5-6-20)13-9-23-15(7-14(13)28)25-12(3)29/h7-9,11H,5-6,10H2,1-4H3,(H,23,25,29)(H,24,26,27).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)-6-(propan-2-ylamino)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is sourced from PubChem (CID 170640611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).