tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate

C33H52N6O5 — CID 91315590

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1C[C@H](CN2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H52N6O5/c1-23(2)19-39(29(40)27-18-35-30(32(3,4)5)36-28(27)34-17-26-10-9-13-43-26)25-16-24(20-37-11-14-42-15-12-37)21-38(22-25)31(41)44-33(6,7)8/h9-10,13,18,23-25H,11-12,14-17,19-22H2,1-8H3,(H,34,35,36)/t24-,25+/m1/s1
InChIKeyPZNBTXFETHIBQN-RPBOFIJWSA-N
MW612.82 g/mol
LogP5.04
Rot. Bonds9

About tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate (PubChem CID 91315590) has the molecular formula C33H52N6O5 and a molecular weight of 612.82 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate
PubChem CID91315590
Molecular FormulaC33H52N6O5
Molecular Weight612.82 g/mol
Exact Mass612.40
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1C[C@H](CN2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H52N6O5/c1-23(2)19-39(29(40)27-18-35-30(32(3,4)5)36-28(27)34-17-26-10-9-13-43-26)25-16-24(20-37-11-14-42-15-12-37)21-38(22-25)31(41)44-33(6,7)8/h9-10,13,18,23-25H,11-12,14-17,19-22H2,1-8H3,(H,34,35,36)/t24-,25+/m1/s1
InChIKeyPZNBTXFETHIBQN-RPBOFIJWSA-N
XLogP5.04
TPSA113.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 59625502
tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate
CID 70823906
tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 70823950
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625202
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625238
(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59625461
tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]carbamate
CID 59625553
2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 89056934
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625217
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride
CID 158108789
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625613
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate (CID 91315590) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1C[C@H](CN2CCOCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate?
The InChIKey is PZNBTXFETHIBQN-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H52N6O5/c1-23(2)19-39(29(40)27-18-35-30(32(3,4)5)36-28(27)34-17-26-10-9-13-43-26)25-16-24(20-37-11-14-42-15-12-37)21-38(22-25)31(41)44-33(6,7)8/h9-10,13,18,23-25H,11-12,14-17,19-22H2,1-8H3,(H,34,35,36)/t24-,25+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate has a molecular weight of 612.82 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(morpholin-4-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91315590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).