1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea

C41H47N11O3 — CID 142295476

IUPAC1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNc4cc(C(C)C)nc(NC(=O)Nc5ccc6ccccc6c5)n4)cc3c2)n1
InChIInChI=1S/C41H47N11O3/c1-25(2)34-22-36(47-38(45-34)49-40(53)43-32-15-13-28-9-6-7-10-30(28)20-32)42-17-8-18-52(5)24-27-11-12-29-14-16-33(21-31(29)19-27)44-41(54)50-39-46-35(26(3)4)23-37(48-39)51-55/h6-7,9-16,19-23,25-26,55H,8,17-18,24H2,1-5H3,(H3,42,43,45,47,49,53)(H3,44,46,48,50,51,54)
InChIKeyDRRMIUIRNDGOQO-UHFFFAOYSA-N
MW741.90 g/mol
LogP8.84
Rot. Bonds14

About 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea

1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea (PubChem CID 142295476) has the molecular formula C41H47N11O3 and a molecular weight of 741.90 g/mol. Its IUPAC name is 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea.

Molecular Properties

Compound Name1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea
PubChem CID142295476
Molecular FormulaC41H47N11O3
Molecular Weight741.90 g/mol
Exact Mass741.39
IUPAC Name1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNc4cc(C(C)C)nc(NC(=O)Nc5ccc6ccccc6c5)n4)cc3c2)n1
InChIInChI=1S/C41H47N11O3/c1-25(2)34-22-36(47-38(45-34)49-40(53)43-32-15-13-28-9-6-7-10-30(28)20-32)42-17-8-18-52(5)24-27-11-12-29-14-16-33(21-31(29)19-27)44-41(54)50-39-46-35(26(3)4)23-37(48-39)51-55/h6-7,9-16,19-23,25-26,55H,8,17-18,24H2,1-5H3,(H3,42,43,45,47,49,53)(H3,44,46,48,50,51,54)
InChIKeyDRRMIUIRNDGOQO-UHFFFAOYSA-N
XLogP8.84
TPSA181.35 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 58.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea with MolForge

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Related Compounds

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45487463
N-(3-ethylphenyl)-2-phenyl-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54582585
N-(3-ethylphenyl)-2-m-tolyl-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54580588
N-(3-ethylphenyl)-2-(naphthalen-2-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54580589
N-(3-ethylphenyl)-4-o-tolyl-2-p-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583557
1-benzyl-N-{4-[({2-[[3-(dimethylamino)propyl](methyl)amino]-7-methylquinazolin-4-yl}amino)methyl]phenyl}-piperidine-4-carboxamide
CID 45487494
1-benzyl-N-{4-[({2-(dimethylamino)-7-[(1E)-prop-1-en-1-yl]quinazolin-4-yl}amino)methyl]phenyl}-piperidine-4-carboxamide
CID 68936836
1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 68942286
1-benzyl-N-[4-({[2-(dimethylamino)-7-vinylquinazolin-4-yl]amino}methyl)phenyl]piperidine-4-carboxamide
CID 68942649
1-benzyl-N-{4-[({2-(dimethylamino)-7-[(1Z)-prop-1-en-1-yl]quinazolin-4-yl}amino)methyl]phenyl}piperidine-4-carboxamide
CID 68942668
US12053473, Example I-176
CID 135176599
US12053473, Example I-288
CID 135176600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea?
The IUPAC name of 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea (CID 142295476) is 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea.
What is the SMILES notation for 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea?
The canonical SMILES for 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea is CC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNc4cc(C(C)C)nc(NC(=O)Nc5ccc6ccccc6c5)n4)cc3c2)n1.
What is the InChIKey of 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea?
The InChIKey is DRRMIUIRNDGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N11O3/c1-25(2)34-22-36(47-38(45-34)49-40(53)43-32-15-13-28-9-6-7-10-30(28)20-32)42-17-8-18-52(5)24-27-11-12-29-14-16-33(21-31(29)19-27)44-41(54)50-39-46-35(26(3)4)23-37(48-39)51-55/h6-7,9-16,19-23,25-26,55H,8,17-18,24H2,1-5H3,(H3,42,43,45,47,49,53)(H3,44,46,48,50,51,54).
What are the key properties of 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea?
1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea has a molecular weight of 741.90 g/mol, XLogP of 8.84, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]-3-[7-[[methyl-[3-[[2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-ylpyrimidin-4-yl]amino]propyl]amino]methyl]naphthalen-2-yl]urea is sourced from PubChem (CID 142295476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).