[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone

C23H25Cl2N7OS — CID 78147836

IUPAC[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone
SMILESO=C(C1CSCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C23H25Cl2N7OS/c24-16-4-3-15(18(25)12-16)13-28-21-17-2-1-5-27-20(17)29-23(30-21)32-9-7-31(8-10-32)22(33)19-14-34-11-6-26-19/h1-5,12,19,26H,6-11,13-14H2,(H,27,28,29,30)
InChIKeyPHUQDNZQDYHMRL-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.30
Rot. Bonds5

About [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone

[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone (PubChem CID 78147836) has the molecular formula C23H25Cl2N7OS and a molecular weight of 518.47 g/mol. Its IUPAC name is [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone
PubChem CID78147836
Molecular FormulaC23H25Cl2N7OS
Molecular Weight518.47 g/mol
Exact Mass517.12
IUPAC Name[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone
SMILESO=C(C1CSCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C23H25Cl2N7OS/c24-16-4-3-15(18(25)12-16)13-28-21-17-2-1-5-27-20(17)29-23(30-21)32-9-7-31(8-10-32)22(33)19-14-34-11-6-26-19/h1-5,12,19,26H,6-11,13-14H2,(H,27,28,29,30)
InChIKeyPHUQDNZQDYHMRL-UHFFFAOYSA-N
XLogP3.30
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone?
The IUPAC name of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone (CID 78147836) is [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone.
What is the SMILES notation for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone?
The canonical SMILES for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone is O=C(C1CSCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1.
What is the InChIKey of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone?
The InChIKey is PHUQDNZQDYHMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7OS/c24-16-4-3-15(18(25)12-16)13-28-21-17-2-1-5-27-20(17)29-23(30-21)32-9-7-31(8-10-32)22(33)19-14-34-11-6-26-19/h1-5,12,19,26H,6-11,13-14H2,(H,27,28,29,30).
What are the key properties of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone?
[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone has a molecular weight of 518.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone is sourced from PubChem (CID 78147836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).