4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C20H23N9S — CID 69068468

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESc1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N[C@H]3CCN(Cc4nccs4)C3)nn2c1
InChIInChI=1S/C20H23N9S/c1-2-16-19(23-17-10-15(25-26-17)13-3-4-13)24-20(27-29(16)7-1)22-14-5-8-28(11-14)12-18-21-6-9-30-18/h1-2,6-7,9-10,13-14H,3-5,8,11-12H2,(H3,22,23,24,25,26,27)/t14-/m0/s1
InChIKeyBJQMKULKUJIEHT-AWEZNQCLSA-N
MW421.53 g/mol
LogP3.22
Rot. Bonds7

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 69068468) has the molecular formula C20H23N9S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID69068468
Molecular FormulaC20H23N9S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESc1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N[C@H]3CCN(Cc4nccs4)C3)nn2c1
InChIInChI=1S/C20H23N9S/c1-2-16-19(23-17-10-15(25-26-17)13-3-4-13)24-20(27-29(16)7-1)22-14-5-8-28(11-14)12-18-21-6-9-30-18/h1-2,6-7,9-10,13-14H,3-5,8,11-12H2,(H3,22,23,24,25,26,27)/t14-/m0/s1
InChIKeyBJQMKULKUJIEHT-AWEZNQCLSA-N
XLogP3.22
TPSA99.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 69068468) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is c1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N[C@H]3CCN(Cc4nccs4)C3)nn2c1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is BJQMKULKUJIEHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N9S/c1-2-16-19(23-17-10-15(25-26-17)13-3-4-13)24-20(27-29(16)7-1)22-14-5-8-28(11-14)12-18-21-6-9-30-18/h1-2,6-7,9-10,13-14H,3-5,8,11-12H2,(H3,22,23,24,25,26,27)/t14-/m0/s1.
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 421.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 69068468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).