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

C16H24N6O — CID 70775869

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol
SMILESCc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n2nccc2n1
InChIInChI=1S/C16H24N6O/c1-12-9-16(22-15(18-12)3-4-17-22)21-10-13(14(23)11-21)20-7-5-19(2)6-8-20/h3-4,9,13-14,23H,5-8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyOREMLDZIABFKHM-KBPBESRZSA-N
MW316.41 g/mol
LogP-0.17
Rot. Bonds2

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

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol (PubChem CID 70775869) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol
PubChem CID70775869
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol
SMILESCc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n2nccc2n1
InChIInChI=1S/C16H24N6O/c1-12-9-16(22-15(18-12)3-4-17-22)21-10-13(14(23)11-21)20-7-5-19(2)6-8-20/h3-4,9,13-14,23H,5-8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyOREMLDZIABFKHM-KBPBESRZSA-N
XLogP-0.17
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol (CID 70775869) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol is Cc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n2nccc2n1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol?
The InChIKey is OREMLDZIABFKHM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N6O/c1-12-9-16(22-15(18-12)3-4-17-22)21-10-13(14(23)11-21)20-7-5-19(2)6-8-20/h3-4,9,13-14,23H,5-8,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol has a molecular weight of 316.41 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol is sourced from PubChem (CID 70775869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).