tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C21H34N6O2 — CID 68548586

IUPACtert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc(N[C@@H]3C[C@@H]4CC[C@@H]3C4)nc(N)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N6O2/c1-13-12-26(7-8-27(13)20(28)29-21(2,3)4)18-11-17(24-19(22)25-18)23-16-10-14-5-6-15(16)9-14/h11,13-16H,5-10,12H2,1-4H3,(H3,22,23,24,25)/t13?,14-,15-,16-/m1/s1
InChIKeyLSANCYVYSMFAPM-VZMGZUMBSA-N
MW402.54 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 68548586) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID68548586
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Nametert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc(N[C@@H]3C[C@@H]4CC[C@@H]3C4)nc(N)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N6O2/c1-13-12-26(7-8-27(13)20(28)29-21(2,3)4)18-11-17(24-19(22)25-18)23-16-10-14-5-6-15(16)9-14/h11,13-16H,5-10,12H2,1-4H3,(H3,22,23,24,25)/t13?,14-,15-,16-/m1/s1
InChIKeyLSANCYVYSMFAPM-VZMGZUMBSA-N
XLogP3.10
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 91391877
tert-butyl (2R)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 68545431
6-(3-aminopyrrolidin-1-yl)-4-N-[(1R)-2-bicyclo[2.2.1]heptanyl]pyrimidine-2,4-diamine
CID 68551084
4-N-(2-bicyclo[2.2.1]heptanyl)-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 68543502
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 70277320
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 68548586) is tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2cc(N[C@@H]3C[C@@H]4CC[C@@H]3C4)nc(N)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LSANCYVYSMFAPM-VZMGZUMBSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-13-12-26(7-8-27(13)20(28)29-21(2,3)4)18-11-17(24-19(22)25-18)23-16-10-14-5-6-15(16)9-14/h11,13-16H,5-10,12H2,1-4H3,(H3,22,23,24,25)/t13?,14-,15-,16-/m1/s1.
What are the key properties of tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 68548586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).