(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol

C17H29N5O — CID 50948975

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCCCc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)nc(C)n1
InChIInChI=1S/C17H29N5O/c1-4-5-14-10-17(19-13(2)18-14)22-11-15(16(23)12-22)21-8-6-20(3)7-9-21/h10,15-16,23H,4-9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyHNTHQWKTCWFVAQ-HOTGVXAUSA-N
MW319.45 g/mol
LogP0.53
Rot. Bonds4

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 50948975) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID50948975
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCCCc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)nc(C)n1
InChIInChI=1S/C17H29N5O/c1-4-5-14-10-17(19-13(2)18-14)22-11-15(16(23)12-22)21-8-6-20(3)7-9-21/h10,15-16,23H,4-9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyHNTHQWKTCWFVAQ-HOTGVXAUSA-N
XLogP0.53
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol (CID 50948975) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol is CCCc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)nc(C)n1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is HNTHQWKTCWFVAQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H29N5O/c1-4-5-14-10-17(19-13(2)18-14)22-11-15(16(23)12-22)21-8-6-20(3)7-9-21/h10,15-16,23H,4-9,11-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 319.45 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 50948975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).