(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C18H28N6O — CID 56717524

IUPAC(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCc1cc(C)n2ncc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)c2n1
InChIInChI=1S/C18H28N6O/c1-13-8-14(2)24-18(20-13)15(9-19-24)10-22-11-16(17(25)12-22)23-6-4-21(3)5-7-23/h8-9,16-17,25H,4-7,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyYQJMQHUFCFWRFS-IRXDYDNUSA-N
MW344.46 g/mol
LogP0.14
Rot. Bonds3

About (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 56717524) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID56717524
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCc1cc(C)n2ncc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)c2n1
InChIInChI=1S/C18H28N6O/c1-13-8-14(2)24-18(20-13)15(9-19-24)10-22-11-16(17(25)12-22)23-6-4-21(3)5-7-23/h8-9,16-17,25H,4-7,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyYQJMQHUFCFWRFS-IRXDYDNUSA-N
XLogP0.14
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 56717524) is (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is Cc1cc(C)n2ncc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)c2n1.
What is the InChIKey of (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is YQJMQHUFCFWRFS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13-8-14(2)24-18(20-13)15(9-19-24)10-22-11-16(17(25)12-22)23-6-4-21(3)5-7-23/h8-9,16-17,25H,4-7,10-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 344.46 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56717524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).