tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

C22H27ClN6O3 — CID 156702013

IUPACtert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc(NCc3ccco3)c3cc(Cl)ncc3n2)C1
InChIInChI=1S/C22H27ClN6O3/c1-22(2,3)32-21(30)28(4)14-7-8-29(13-14)20-26-17-12-24-18(23)10-16(17)19(27-20)25-11-15-6-5-9-31-15/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,25,26,27)
InChIKeyGAUZXHFYOJIRGO-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 156702013) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID156702013
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Nametert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc(NCc3ccco3)c3cc(Cl)ncc3n2)C1
InChIInChI=1S/C22H27ClN6O3/c1-22(2,3)32-21(30)28(4)14-7-8-29(13-14)20-26-17-12-24-18(23)10-16(17)19(27-20)25-11-15-6-5-9-31-15/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,25,26,27)
InChIKeyGAUZXHFYOJIRGO-UHFFFAOYSA-N
XLogP4.33
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[(3R)-1-(7-bromo-2-hydrazinylpyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741486
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264
tert-butyl N-[1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-N-methylcarbamate
CID 131741448
tert-butyl N-[1-(6-chloro-2-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 175640149
tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 156702013) is tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2nc(NCc3ccco3)c3cc(Cl)ncc3n2)C1.
What is the InChIKey of tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is GAUZXHFYOJIRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-22(2,3)32-21(30)28(4)14-7-8-29(13-14)20-26-17-12-24-18(23)10-16(17)19(27-20)25-11-15-6-5-9-31-15/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 458.95 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 156702013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).