5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18FN7O3 — CID 146383312

IUPAC5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2ccc3c(n2)OCCO3)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C18H18FN7O3/c1-20-15-7-14(23-13-3-2-12-18(25-13)29-5-4-28-12)24-16-9(8-21-26(15)16)17(27)22-11-6-10(11)19/h2-3,7-8,10-11,20H,4-6H2,1H3,(H,22,27)(H,23,24,25)/t10-,11+/m1/s1
InChIKeyLOYXRSSOGKPNLP-MNOVXSKESA-N
MW399.39 g/mol
LogP1.52
Rot. Bonds5

About 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146383312) has the molecular formula C18H18FN7O3 and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146383312
Molecular FormulaC18H18FN7O3
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2ccc3c(n2)OCCO3)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C18H18FN7O3/c1-20-15-7-14(23-13-3-2-12-18(25-13)29-5-4-28-12)24-16-9(8-21-26(15)16)17(27)22-11-6-10(11)19/h2-3,7-8,10-11,20H,4-6H2,1H3,(H,22,27)(H,23,24,25)/t10-,11+/m1/s1
InChIKeyLOYXRSSOGKPNLP-MNOVXSKESA-N
XLogP1.52
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146383312) is 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2ccc3c(n2)OCCO3)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LOYXRSSOGKPNLP-MNOVXSKESA-N. The full InChI is InChI=1S/C18H18FN7O3/c1-20-15-7-14(23-13-3-2-12-18(25-13)29-5-4-28-12)24-16-9(8-21-26(15)16)17(27)22-11-6-10(11)19/h2-3,7-8,10-11,20H,4-6H2,1H3,(H,22,27)(H,23,24,25)/t10-,11+/m1/s1.
What are the key properties of 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146383312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).