N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C43H60N14O4 — CID 123339497

IUPACN-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNC4C=CNC(c5cc(NC(=O)C6CCCNC6)ncn5)=N4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)n2)CCO1
InChIInChI=1S/C43H60N14O4/c1-42(2)18-27(8-13-60-42)21-48-35-15-31(53-39(55-35)33-17-37(52-26-50-33)57-41(59)30-6-11-45-24-30)20-43(3)19-28(9-14-61-43)22-47-34-7-12-46-38(54-34)32-16-36(51-25-49-32)56-40(58)29-5-4-10-44-23-29/h7,12,15-17,25-30,34,44-45,47H,4-6,8-11,13-14,18-24H2,1-3H3,(H,46,54)(H,48,53,55)(H,49,51,56,58)(H,50,52,57,59)
InChIKeyYMVCIADAGWLHMR-UHFFFAOYSA-N
MW837.05 g/mol
LogP3.03
Rot. Bonds14

About N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide

N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123339497) has the molecular formula C43H60N14O4 and a molecular weight of 837.05 g/mol. Its IUPAC name is N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID123339497
Molecular FormulaC43H60N14O4
Molecular Weight837.05 g/mol
Exact Mass836.49
IUPAC NameN-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNC4C=CNC(c5cc(NC(=O)C6CCCNC6)ncn5)=N4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)n2)CCO1
InChIInChI=1S/C43H60N14O4/c1-42(2)18-27(8-13-60-42)21-48-35-15-31(53-39(55-35)33-17-37(52-26-50-33)57-41(59)30-6-11-45-24-30)20-43(3)19-28(9-14-61-43)22-47-34-7-12-46-38(54-34)32-16-36(51-25-49-32)56-40(58)29-5-4-10-44-23-29/h7,12,15-17,25-30,34,44-45,47H,4-6,8-11,13-14,18-24H2,1-3H3,(H,46,54)(H,48,53,55)(H,49,51,56,58)(H,50,52,57,59)
InChIKeyYMVCIADAGWLHMR-UHFFFAOYSA-N
XLogP3.03
TPSA226.51 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.05
LogP ≤ 53.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123339497) is N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNC4C=CNC(c5cc(NC(=O)C6CCCNC6)ncn5)=N4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)n2)CCO1.
What is the InChIKey of N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is YMVCIADAGWLHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N14O4/c1-42(2)18-27(8-13-60-42)21-48-35-15-31(53-39(55-35)33-17-37(52-26-50-33)57-41(59)30-6-11-45-24-30)20-43(3)19-28(9-14-61-43)22-47-34-7-12-46-38(54-34)32-16-36(51-25-49-32)56-40(58)29-5-4-10-44-23-29/h7,12,15-17,25-30,34,44-45,47H,4-6,8-11,13-14,18-24H2,1-3H3,(H,46,54)(H,48,53,55)(H,49,51,56,58)(H,50,52,57,59).
What are the key properties of N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 837.05 g/mol, XLogP of 3.03, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]-1,4-dihydropyrimidin-2-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123339497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).