tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H39ClN8O5 — CID 59333503

IUPACtert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1-c1nc(N2CCOC[C@@H]2C)c2nc(Cl)n(CC3CC3)c2n1
InChIInChI=1S/C29H39ClN8O5/c1-16-15-41-12-11-36(16)22-20-23(37(24(30)33-20)14-18-9-10-18)35-21(34-22)19-13-31-25(32-17(19)2)38(26(39)42-28(3,4)5)27(40)43-29(6,7)8/h13,16,18H,9-12,14-15H2,1-8H3/t16-/m0/s1
InChIKeyKALHNCXPZSVNEU-INIZCTEOSA-N
MW615.14 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59333503) has the molecular formula C29H39ClN8O5 and a molecular weight of 615.14 g/mol. Its IUPAC name is tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59333503
Molecular FormulaC29H39ClN8O5
Molecular Weight615.14 g/mol
Exact Mass614.27
IUPAC Nametert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1-c1nc(N2CCOC[C@@H]2C)c2nc(Cl)n(CC3CC3)c2n1
InChIInChI=1S/C29H39ClN8O5/c1-16-15-41-12-11-36(16)22-20-23(37(24(30)33-20)14-18-9-10-18)35-21(34-22)19-13-31-25(32-17(19)2)38(26(39)42-28(3,4)5)27(40)43-29(6,7)8/h13,16,18H,9-12,14-15H2,1-8H3/t16-/m0/s1
InChIKeyKALHNCXPZSVNEU-INIZCTEOSA-N
XLogP5.56
TPSA137.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59333503) is tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1-c1nc(N2CCOC[C@@H]2C)c2nc(Cl)n(CC3CC3)c2n1.
What is the InChIKey of tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KALHNCXPZSVNEU-INIZCTEOSA-N. The full InChI is InChI=1S/C29H39ClN8O5/c1-16-15-41-12-11-36(16)22-20-23(37(24(30)33-20)14-18-9-10-18)35-21(34-22)19-13-31-25(32-17(19)2)38(26(39)42-28(3,4)5)27(40)43-29(6,7)8/h13,16,18H,9-12,14-15H2,1-8H3/t16-/m0/s1.
What are the key properties of tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 615.14 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59333503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).