2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C31H46N6O2 — CID 10030065

IUPAC2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIInChI=1S/C31H46N6O2/c1-22-23(2)29-25(24(3)28(22)38)9-10-31(4,39-29)11-16-34-17-19-36(20-18-34)27-21-26(35-12-5-6-13-35)32-30(33-27)37-14-7-8-15-37/h21,38H,5-20H2,1-4H3
InChIKeyZUNUPLVDEOWLST-UHFFFAOYSA-N
MW534.75 g/mol
LogP4.60
Rot. Bonds6

About 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 10030065) has the molecular formula C31H46N6O2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID10030065
Molecular FormulaC31H46N6O2
Molecular Weight534.75 g/mol
Exact Mass534.37
IUPAC Name2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIInChI=1S/C31H46N6O2/c1-22-23(2)29-25(24(3)28(22)38)9-10-31(4,39-29)11-16-34-17-19-36(20-18-34)27-21-26(35-12-5-6-13-35)32-30(33-27)37-14-7-8-15-37/h21,38H,5-20H2,1-4H3
InChIKeyZUNUPLVDEOWLST-UHFFFAOYSA-N
XLogP4.60
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 10030065) is 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.
What is the InChIKey of 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is ZUNUPLVDEOWLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O2/c1-22-23(2)29-25(24(3)28(22)38)9-10-31(4,39-29)11-16-34-17-19-36(20-18-34)27-21-26(35-12-5-6-13-35)32-30(33-27)37-14-7-8-15-37/h21,38H,5-20H2,1-4H3.
What are the key properties of 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 534.75 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 10030065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).