(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol

C25H28Cl2N6O — CID 58451027

IUPAC(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nccc(Nc3ccc(Cl)cc3)n2)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28Cl2N6O/c26-19-3-1-18(2-4-19)15-31-11-13-32(14-12-31)22-16-33(17-23(22)34)25-28-10-9-24(30-25)29-21-7-5-20(27)6-8-21/h1-10,22-23,34H,11-17H2,(H,28,29,30)/t22-,23-/m1/s1
InChIKeyKWOWXHQFCHXDBJ-DHIUTWEWSA-N
MW499.45 g/mol
LogP3.89
Rot. Bonds6

About (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol

(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol (PubChem CID 58451027) has the molecular formula C25H28Cl2N6O and a molecular weight of 499.45 g/mol. Its IUPAC name is (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
PubChem CID58451027
Molecular FormulaC25H28Cl2N6O
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC Name(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nccc(Nc3ccc(Cl)cc3)n2)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28Cl2N6O/c26-19-3-1-18(2-4-19)15-31-11-13-32(14-12-31)22-16-33(17-23(22)34)25-28-10-9-24(30-25)29-21-7-5-20(27)6-8-21/h1-10,22-23,34H,11-17H2,(H,28,29,30)/t22-,23-/m1/s1
InChIKeyKWOWXHQFCHXDBJ-DHIUTWEWSA-N
XLogP3.89
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol (CID 58451027) is (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol is O[C@@H]1CN(c2nccc(Nc3ccc(Cl)cc3)n2)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol?
The InChIKey is KWOWXHQFCHXDBJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H28Cl2N6O/c26-19-3-1-18(2-4-19)15-31-11-13-32(14-12-31)22-16-33(17-23(22)34)25-28-10-9-24(30-25)29-21-7-5-20(27)6-8-21/h1-10,22-23,34H,11-17H2,(H,28,29,30)/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol?
(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol has a molecular weight of 499.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58451027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).