N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide

C22H23FN6O3 — CID 66810299

IUPACN-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
SMILESNc1nc(OC2CCOC2)c2nc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)ccc2n1
InChIInChI=1S/C22H23FN6O3/c23-15-9-12(1-2-17(15)27-20(30)13-5-7-25-10-13)16-3-4-18-19(26-16)21(29-22(24)28-18)32-14-6-8-31-11-14/h1-4,9,13-14,25H,5-8,10-11H2,(H,27,30)(H2,24,28,29)
InChIKeyHZXSIYHTQOWETK-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.13
Rot. Bonds5

About N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide

N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide (PubChem CID 66810299) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
PubChem CID66810299
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
SMILESNc1nc(OC2CCOC2)c2nc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)ccc2n1
InChIInChI=1S/C22H23FN6O3/c23-15-9-12(1-2-17(15)27-20(30)13-5-7-25-10-13)16-3-4-18-19(26-16)21(29-22(24)28-18)32-14-6-8-31-11-14/h1-4,9,13-14,25H,5-8,10-11H2,(H,27,30)(H2,24,28,29)
InChIKeyHZXSIYHTQOWETK-UHFFFAOYSA-N
XLogP2.13
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide (CID 66810299) is N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide is Nc1nc(OC2CCOC2)c2nc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)ccc2n1.
What is the InChIKey of N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The InChIKey is HZXSIYHTQOWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c23-15-9-12(1-2-17(15)27-20(30)13-5-7-25-10-13)16-3-4-18-19(26-16)21(29-22(24)28-18)32-14-6-8-31-11-14/h1-4,9,13-14,25H,5-8,10-11H2,(H,27,30)(H2,24,28,29).
What are the key properties of N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 66810299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).