6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

C34H33Cl2I2N13S — CID 146350592

IUPAC6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(N3CCN(I)CC3)nc3cnc(Cl)cc23)c(C2CN(c3nc(NCc4nccs4)c4cc(Cl)ncc4n3)CCN2I)c1
InChIInChI=1S/C34H33Cl2I2N13S/c1-20-2-3-21(15-42-31-23-13-28(35)40-16-25(23)44-33(46-31)48-5-8-50(37)9-6-48)22(12-20)27-19-49(7-10-51(27)38)34-45-26-17-41-29(36)14-24(26)32(47-34)43-18-30-39-4-11-52-30/h2-4,11-14,16-17,27H,5-10,15,18-19H2,1H3,(H,42,44,46)(H,43,45,47)
InChIKeyJSKWQYAWVXQZDZ-UHFFFAOYSA-N
MW980.51 g/mol
LogP7.34
Rot. Bonds9

About 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350592) has the molecular formula C34H33Cl2I2N13S and a molecular weight of 980.51 g/mol. Its IUPAC name is 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350592
Molecular FormulaC34H33Cl2I2N13S
Molecular Weight980.51 g/mol
Exact Mass979.02
IUPAC Name6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(N3CCN(I)CC3)nc3cnc(Cl)cc23)c(C2CN(c3nc(NCc4nccs4)c4cc(Cl)ncc4n3)CCN2I)c1
InChIInChI=1S/C34H33Cl2I2N13S/c1-20-2-3-21(15-42-31-23-13-28(35)40-16-25(23)44-33(46-31)48-5-8-50(37)9-6-48)22(12-20)27-19-49(7-10-51(27)38)34-45-26-17-41-29(36)14-24(26)32(47-34)43-18-30-39-4-11-52-30/h2-4,11-14,16-17,27H,5-10,15,18-19H2,1H3,(H,42,44,46)(H,43,45,47)
InChIKeyJSKWQYAWVXQZDZ-UHFFFAOYSA-N
XLogP7.34
TPSA127.25 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.51
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 146350592) is 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is Cc1ccc(CNc2nc(N3CCN(I)CC3)nc3cnc(Cl)cc23)c(C2CN(c3nc(NCc4nccs4)c4cc(Cl)ncc4n3)CCN2I)c1.
What is the InChIKey of 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is JSKWQYAWVXQZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2I2N13S/c1-20-2-3-21(15-42-31-23-13-28(35)40-16-25(23)44-33(46-31)48-5-8-50(37)9-6-48)22(12-20)27-19-49(7-10-51(27)38)34-45-26-17-41-29(36)14-24(26)32(47-34)43-18-30-39-4-11-52-30/h2-4,11-14,16-17,27H,5-10,15,18-19H2,1H3,(H,42,44,46)(H,43,45,47).
What are the key properties of 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 980.51 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[2-[4-[6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]-1-iodopiperazin-2-yl]-4-methylphenyl]methyl]-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).