carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide

C28H40N8O8 — CID 66666591

IUPACcarbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1)C(C)(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/C26H36N8O2.2CH2O3/c1-25(2,3)34(26(4,5)6)24(35)21-27-13-18(14-28-21)20-30-22(32-9-11-36-12-10-32)19-23(31-20)33(16-29-19)15-17-7-8-17;2*2-1(3)4/h13-14,16-17H,7-12,15H2,1-6H3;2*(H2,2,3,4)
InChIKeyQTWCHMSXMNFJOS-UHFFFAOYSA-N
MW616.68 g/mol
LogP4.01
Rot. Bonds5

About carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide

carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide (PubChem CID 66666591) has the molecular formula C28H40N8O8 and a molecular weight of 616.68 g/mol. Its IUPAC name is carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Namecarbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
PubChem CID66666591
Molecular FormulaC28H40N8O8
Molecular Weight616.68 g/mol
Exact Mass616.30
IUPAC Namecarbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1)C(C)(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/C26H36N8O2.2CH2O3/c1-25(2,3)34(26(4,5)6)24(35)21-27-13-18(14-28-21)20-30-22(32-9-11-36-12-10-32)19-23(31-20)33(16-29-19)15-17-7-8-17;2*2-1(3)4/h13-14,16-17H,7-12,15H2,1-6H3;2*(H2,2,3,4)
InChIKeyQTWCHMSXMNFJOS-UHFFFAOYSA-N
XLogP4.01
TPSA217.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide with MolForge

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Related Compounds

5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
tert-butyl N-[5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-yl]-N-methylcarbamate;5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 158433929
N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 66666463
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 87096831
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid
CID 66658528
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157345720
5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide (CID 66666591) is carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide is CC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1)C(C)(C)C.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide?
The InChIKey is QTWCHMSXMNFJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2.2CH2O3/c1-25(2,3)34(26(4,5)6)24(35)21-27-13-18(14-28-21)20-30-22(32-9-11-36-12-10-32)19-23(31-20)33(16-29-19)15-17-7-8-17;2*2-1(3)4/h13-14,16-17H,7-12,15H2,1-6H3;2*(H2,2,3,4).
What are the key properties of carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide?
carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 66666591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).