3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

C19H22N8OS — CID 154827141

IUPAC3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OCC3CCNC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-7-16(29-25-12)23-19-22-15-4-6-27(14-9-21-26(2)10-14)17(15)18(24-19)28-11-13-3-5-20-8-13/h4,6-7,9-10,13,20H,3,5,8,11H2,1-2H3,(H,22,23,24)
InChIKeyQWAFXBVESOTVFI-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.65
Rot. Bonds6

About 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 154827141) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID154827141
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OCC3CCNC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-7-16(29-25-12)23-19-22-15-4-6-27(14-9-21-26(2)10-14)17(15)18(24-19)28-11-13-3-5-20-8-13/h4,6-7,9-10,13,20H,3,5,8,11H2,1-2H3,(H,22,23,24)
InChIKeyQWAFXBVESOTVFI-UHFFFAOYSA-N
XLogP2.65
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 154827141) is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OCC3CCNC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is QWAFXBVESOTVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8OS/c1-12-7-16(29-25-12)23-19-22-15-4-6-27(14-9-21-26(2)10-14)17(15)18(24-19)28-11-13-3-5-20-8-13/h4,6-7,9-10,13,20H,3,5,8,11H2,1-2H3,(H,22,23,24).
What are the key properties of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 410.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(pyrrolidin-3-ylmethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 154827141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).