5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H19FN6O3 — CID 155058605

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NC3C[C@@H]3F)cnn12
InChIInChI=1S/C19H19FN6O3/c1-21-16-8-15(23-12-3-2-4-14-17(12)29-6-5-28-14)25-18-10(9-22-26(16)18)19(27)24-13-7-11(13)20/h2-4,8-9,11,13,21H,5-7H2,1H3,(H,23,25)(H,24,27)/t11-,13?/m0/s1
InChIKeySKZVMVNFXGDPNS-AMGKYWFPSA-N
MW398.40 g/mol
LogP2.13
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155058605) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155058605
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NC3C[C@@H]3F)cnn12
InChIInChI=1S/C19H19FN6O3/c1-21-16-8-15(23-12-3-2-4-14-17(12)29-6-5-28-14)25-18-10(9-22-26(16)18)19(27)24-13-7-11(13)20/h2-4,8-9,11,13,21H,5-7H2,1H3,(H,23,25)(H,24,27)/t11-,13?/m0/s1
InChIKeySKZVMVNFXGDPNS-AMGKYWFPSA-N
XLogP2.13
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155058605) is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NC3C[C@@H]3F)cnn12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SKZVMVNFXGDPNS-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H19FN6O3/c1-21-16-8-15(23-12-3-2-4-14-17(12)29-6-5-28-14)25-18-10(9-22-26(16)18)19(27)24-13-7-11(13)20/h2-4,8-9,11,13,21H,5-7H2,1H3,(H,23,25)(H,24,27)/t11-,13?/m0/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.40 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 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155058605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).