tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate

C27H36ClN7O4 — CID 174029330

IUPACtert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)C(=CN)c3ncc(Cl)cn3)c(C(C)(C)O)cc2N)CC1
InChIInChI=1S/C27H36ClN7O4/c1-26(2,3)39-25(37)35-8-6-18(7-9-35)31-13-16-10-22(20(11-21(16)30)27(4,5)38)34-24(36)19(12-29)23-32-14-17(28)15-33-23/h10-15,18,38H,6-9,29-30H2,1-5H3,(H,34,36)/b19-12?,31-13+
InChIKeyCOHZOONFQCFJKX-OUKQLDTPSA-N
MW558.08 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate

tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate (PubChem CID 174029330) has the molecular formula C27H36ClN7O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
PubChem CID174029330
Molecular FormulaC27H36ClN7O4
Molecular Weight558.08 g/mol
Exact Mass557.25
IUPAC Nametert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)C(=CN)c3ncc(Cl)cn3)c(C(C)(C)O)cc2N)CC1
InChIInChI=1S/C27H36ClN7O4/c1-26(2,3)39-25(37)35-8-6-18(7-9-35)31-13-16-10-22(20(11-21(16)30)27(4,5)38)34-24(36)19(12-29)23-32-14-17(28)15-33-23/h10-15,18,38H,6-9,29-30H2,1-5H3,(H,34,36)/b19-12?,31-13+
InChIKeyCOHZOONFQCFJKX-OUKQLDTPSA-N
XLogP3.70
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
CID 166536888
tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 174029305
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
CID 164921041
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
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tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
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tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate (CID 174029330) is tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)C(=CN)c3ncc(Cl)cn3)c(C(C)(C)O)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate?
The InChIKey is COHZOONFQCFJKX-OUKQLDTPSA-N. The full InChI is InChI=1S/C27H36ClN7O4/c1-26(2,3)39-25(37)35-8-6-18(7-9-35)31-13-16-10-22(20(11-21(16)30)27(4,5)38)34-24(36)19(12-29)23-32-14-17(28)15-33-23/h10-15,18,38H,6-9,29-30H2,1-5H3,(H,34,36)/b19-12?,31-13+.
What are the key properties of tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate has a molecular weight of 558.08 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate is sourced from PubChem (CID 174029330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).