2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline

C33H37Cl2N5 — CID 15984698

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
SMILESCC(C)[C@@H]1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)C1
InChIInChI=1S/C33H37Cl2N5/c1-23(2)26-15-16-40(21-26)33-29-5-3-4-6-30(29)36-31(37-33)22-38-17-19-39(20-18-38)32(24-7-11-27(34)12-8-24)25-9-13-28(35)14-10-25/h3-14,23,26,32H,15-22H2,1-2H3/t26-/m1/s1
InChIKeyQXYRMRMUGJVBKF-AREMUKBSSA-N
MW574.60 g/mol
LogP7.33
Rot. Bonds7

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline (PubChem CID 15984698) has the molecular formula C33H37Cl2N5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
PubChem CID15984698
Molecular FormulaC33H37Cl2N5
Molecular Weight574.60 g/mol
Exact Mass573.24
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
SMILESCC(C)[C@@H]1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)C1
InChIInChI=1S/C33H37Cl2N5/c1-23(2)26-15-16-40(21-26)33-29-5-3-4-6-30(29)36-31(37-33)22-38-17-19-39(20-18-38)32(24-7-11-27(34)12-8-24)25-9-13-28(35)14-10-25/h3-14,23,26,32H,15-22H2,1-2H3/t26-/m1/s1
InChIKeyQXYRMRMUGJVBKF-AREMUKBSSA-N
XLogP7.33
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
CID 58809322
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
CID 89386403
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
CID 15984851
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 58809596
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
CID 89386405
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 143396975
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 135958353
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline (CID 15984698) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline is CC(C)[C@@H]1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)C1.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline?
The InChIKey is QXYRMRMUGJVBKF-AREMUKBSSA-N. The full InChI is InChI=1S/C33H37Cl2N5/c1-23(2)26-15-16-40(21-26)33-29-5-3-4-6-30(29)36-31(37-33)22-38-17-19-39(20-18-38)32(24-7-11-27(34)12-8-24)25-9-13-28(35)14-10-25/h3-14,23,26,32H,15-22H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline has a molecular weight of 574.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline is sourced from PubChem (CID 15984698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).