1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol

C30H31Cl3N6O — CID 177060332

IUPAC1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol
SMILESC=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@H](C)CN1c1nc(Cl)nc2c1ncn2CC1(O)CCCC1
InChIInChI=1S/C30H31Cl3N6O/c1-19-16-39(28-25-27(35-29(33)36-28)37(18-34-25)17-30(40)13-3-4-14-30)20(2)15-38(19)26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h5-12,18-19,26,40H,2-4,13-17H2,1H3/t19-/m1/s1
InChIKeyHXYIELXAXONTBN-LJQANCHMSA-N
MW597.98 g/mol
LogP6.91
Rot. Bonds6

About 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol

1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol (PubChem CID 177060332) has the molecular formula C30H31Cl3N6O and a molecular weight of 597.98 g/mol. Its IUPAC name is 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol
PubChem CID177060332
Molecular FormulaC30H31Cl3N6O
Molecular Weight597.98 g/mol
Exact Mass596.16
IUPAC Name1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol
SMILESC=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@H](C)CN1c1nc(Cl)nc2c1ncn2CC1(O)CCCC1
InChIInChI=1S/C30H31Cl3N6O/c1-19-16-39(28-25-27(35-29(33)36-28)37(18-34-25)17-30(40)13-3-4-14-30)20(2)15-38(19)26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h5-12,18-19,26,40H,2-4,13-17H2,1H3/t19-/m1/s1
InChIKeyHXYIELXAXONTBN-LJQANCHMSA-N
XLogP6.91
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.98
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol (CID 177060332) is 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol is C=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@H](C)CN1c1nc(Cl)nc2c1ncn2CC1(O)CCCC1.
What is the InChIKey of 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol?
The InChIKey is HXYIELXAXONTBN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31Cl3N6O/c1-19-16-39(28-25-27(35-29(33)36-28)37(18-34-25)17-30(40)13-3-4-14-30)20(2)15-38(19)26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h5-12,18-19,26,40H,2-4,13-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol?
1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol has a molecular weight of 597.98 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(5R)-4-[bis(4-chlorophenyl)methyl]-5-methyl-2-methylidenepiperazin-1-yl]-2-chloropurin-9-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 177060332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).