tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

C25H39N7O3S — CID 155589797

IUPACtert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc(C)n2)s1
InChIInChI=1S/C25H39N7O3S/c1-10-18(11-2)19-15-27-23(36-19)30-20-14-21(29-17(4)28-20)31(8)13-12-26-22(33)16(3)32(9)24(34)35-25(5,6)7/h10,14-16H,11-13H2,1-9H3,(H,26,33)(H,27,28,29,30)/b18-10+
InChIKeyLDLSRWUWXQXCRW-VCHYOVAHSA-N
MW517.70 g/mol
LogP4.61
Rot. Bonds10

About tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 155589797) has the molecular formula C25H39N7O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID155589797
Molecular FormulaC25H39N7O3S
Molecular Weight517.70 g/mol
Exact Mass517.28
IUPAC Nametert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc(C)n2)s1
InChIInChI=1S/C25H39N7O3S/c1-10-18(11-2)19-15-27-23(36-19)30-20-14-21(29-17(4)28-20)31(8)13-12-26-22(33)16(3)32(9)24(34)35-25(5,6)7/h10,14-16H,11-13H2,1-9H3,(H,26,33)(H,27,28,29,30)/b18-10+
InChIKeyLDLSRWUWXQXCRW-VCHYOVAHSA-N
XLogP4.61
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (CID 155589797) is tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is C/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc(C)n2)s1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LDLSRWUWXQXCRW-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H39N7O3S/c1-10-18(11-2)19-15-27-23(36-19)30-20-14-21(29-17(4)28-20)31(8)13-12-26-22(33)16(3)32(9)24(34)35-25(5,6)7/h10,14-16H,11-13H2,1-9H3,(H,26,33)(H,27,28,29,30)/b18-10+.
What are the key properties of tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.70 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[2-[methyl-[2-methyl-6-[[5-[(E)-pent-2-en-3-yl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155589797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).