4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide

C34H49Cl3N8O3 — CID 24737803

IUPAC4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)C2(Cl)C(=NC(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c(Cl)c3OC)=NC2Cl)N1C(C)C
InChIInChI=1S/C34H49Cl3N8O3/c1-6-26-30(47)42(4)34(37)31(36)40-33(41-32(34)45(26)20(2)3)39-25-14-13-24(27(35)28(25)48-5)29(46)38-22-9-11-23(12-10-22)44-17-15-43(16-18-44)19-21-7-8-21/h13-14,20-23,26,31H,6-12,15-19H2,1-5H3,(H,38,46)(H,39,40)/t22?,23?,26-,31?,34?/m1/s1
InChIKeyLSMMRXWFNQYQMD-QQPBWMIPSA-N
MW724.18 g/mol
LogP5.06
Rot. Bonds9

About 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide

4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide (PubChem CID 24737803) has the molecular formula C34H49Cl3N8O3 and a molecular weight of 724.18 g/mol. Its IUPAC name is 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
PubChem CID24737803
Molecular FormulaC34H49Cl3N8O3
Molecular Weight724.18 g/mol
Exact Mass722.30
IUPAC Name4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)C2(Cl)C(=NC(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c(Cl)c3OC)=NC2Cl)N1C(C)C
InChIInChI=1S/C34H49Cl3N8O3/c1-6-26-30(47)42(4)34(37)31(36)40-33(41-32(34)45(26)20(2)3)39-25-14-13-24(27(35)28(25)48-5)29(46)38-22-9-11-23(12-10-22)44-17-15-43(16-18-44)19-21-7-8-21/h13-14,20-23,26,31H,6-12,15-19H2,1-5H3,(H,38,46)(H,39,40)/t22?,23?,26-,31?,34?/m1/s1
InChIKeyLSMMRXWFNQYQMD-QQPBWMIPSA-N
XLogP5.06
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.18
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide (CID 24737803) is 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)C2(Cl)C(=NC(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c(Cl)c3OC)=NC2Cl)N1C(C)C.
What is the InChIKey of 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?
The InChIKey is LSMMRXWFNQYQMD-QQPBWMIPSA-N. The full InChI is InChI=1S/C34H49Cl3N8O3/c1-6-26-30(47)42(4)34(37)31(36)40-33(41-32(34)45(26)20(2)3)39-25-14-13-24(27(35)28(25)48-5)29(46)38-22-9-11-23(12-10-22)44-17-15-43(16-18-44)19-21-7-8-21/h13-14,20-23,26,31H,6-12,15-19H2,1-5H3,(H,38,46)(H,39,40)/t22?,23?,26-,31?,34?/m1/s1.
What are the key properties of 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?
4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide has a molecular weight of 724.18 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-4,4a-dichloro-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-4,7-dihydropteridin-2-yl]amino]-2-chloro-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 24737803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).