5-(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 69063831

IUPAC5-(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
SMILESNc1nc(N[C@H]2CCN(Cc3nccs3)C2)nn2ccc(-c3cc(C4CC4)[nH]n3)c12
InChIInChI=1S/C20H23N9S/c21-19-18-14(16-9-15(25-26-16)12-1-2-12)4-7-29(18)27-20(24-19)23-13-3-6-28(10-13)11-17-22-5-8-30-17/h4-5,7-9,12-13H,1-3,6,10-11H2,(H,25,26)(H3,21,23,24,27)/t13-/m0/s1
InChIKeySXVACWDZOOJREL-ZDUSSCGKSA-N
MW421.53 g/mol
LogP2.72
Rot. Bonds6

About 5-(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

5-(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 69063831) has the molecular formula C20H23N9S and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-(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 Name5-(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 CID69063831
Molecular FormulaC20H23N9S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name5-(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
SMILESNc1nc(N[C@H]2CCN(Cc3nccs3)C2)nn2ccc(-c3cc(C4CC4)[nH]n3)c12
InChIInChI=1S/C20H23N9S/c21-19-18-14(16-9-15(25-26-16)12-1-2-12)4-7-29(18)27-20(24-19)23-13-3-6-28(10-13)11-17-22-5-8-30-17/h4-5,7-9,12-13H,1-3,6,10-11H2,(H,25,26)(H3,21,23,24,27)/t13-/m0/s1
InChIKeySXVACWDZOOJREL-ZDUSSCGKSA-N
XLogP2.72
TPSA113.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(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 5-(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 69063831) is 5-(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 5-(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 5-(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 Nc1nc(N[C@H]2CCN(Cc3nccs3)C2)nn2ccc(-c3cc(C4CC4)[nH]n3)c12.
What is the InChIKey of 5-(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 SXVACWDZOOJREL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N9S/c21-19-18-14(16-9-15(25-26-16)12-1-2-12)4-7-29(18)27-20(24-19)23-13-3-6-28(10-13)11-17-22-5-8-30-17/h4-5,7-9,12-13H,1-3,6,10-11H2,(H,25,26)(H3,21,23,24,27)/t13-/m0/s1.
What are the key properties of 5-(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?
5-(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 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 69063831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).