[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

C21H35N5O2 — CID 72842053

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cn1
InChIInChI=1S/C21H35N5O2/c1-16(2)20-22-13-18(14-23-20)21(28)26-7-6-19(17(15-26)5-4-12-27)25-10-8-24(3)9-11-25/h13-14,16-17,19,27H,4-12,15H2,1-3H3/t17-,19+/m1/s1
InChIKeyVMURPBXRJDUHAH-MJGOQNOKSA-N
MW389.54 g/mol
LogP1.45
Rot. Bonds6

About [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 72842053) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID72842053
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cn1
InChIInChI=1S/C21H35N5O2/c1-16(2)20-22-13-18(14-23-20)21(28)26-7-6-19(17(15-26)5-4-12-27)25-10-8-24(3)9-11-25/h13-14,16-17,19,27H,4-12,15H2,1-3H3/t17-,19+/m1/s1
InChIKeyVMURPBXRJDUHAH-MJGOQNOKSA-N
XLogP1.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (CID 72842053) is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is CC(C)c1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cn1.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is VMURPBXRJDUHAH-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-16(2)20-22-13-18(14-23-20)21(28)26-7-6-19(17(15-26)5-4-12-27)25-10-8-24(3)9-11-25/h13-14,16-17,19,27H,4-12,15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 389.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72842053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).