N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide

C22H21FN6O2 — CID 56602708

IUPACN-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCN(c2ncc3c(n2)CCOC3)C1)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C22H21FN6O2/c23-17-3-1-2-14(8-17)20-24-9-15(10-25-20)21(30)27-18-4-6-29(12-18)22-26-11-16-13-31-7-5-19(16)28-22/h1-3,8-11,18H,4-7,12-13H2,(H,27,30)
InChIKeyZLBBDPWRIGQWCQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.15
Rot. Bonds4

About N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide

N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 56602708) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID56602708
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCN(c2ncc3c(n2)CCOC3)C1)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C22H21FN6O2/c23-17-3-1-2-14(8-17)20-24-9-15(10-25-20)21(30)27-18-4-6-29(12-18)22-26-11-16-13-31-7-5-19(16)28-22/h1-3,8-11,18H,4-7,12-13H2,(H,27,30)
InChIKeyZLBBDPWRIGQWCQ-UHFFFAOYSA-N
XLogP2.15
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide (CID 56602708) is N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide is O=C(NC1CCN(c2ncc3c(n2)CCOC3)C1)c1cnc(-c2cccc(F)c2)nc1.
What is the InChIKey of N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is ZLBBDPWRIGQWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-17-3-1-2-14(8-17)20-24-9-15(10-25-20)21(30)27-18-4-6-29(12-18)22-26-11-16-13-31-7-5-19(16)28-22/h1-3,8-11,18H,4-7,12-13H2,(H,27,30).
What are the key properties of N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 56602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).