1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea

C24H29FN6O2 — CID 163785028

IUPAC1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc(CCCN)c1C
InChIInChI=1S/C24H29FN6O2/c1-13-14(2)20(4-3-6-26)28-10-18(13)17-8-15-9-21(29-11-19(15)23(27)22(17)25)31-24(32)30-16-5-7-33-12-16/h8-11,16H,3-7,12,26-27H2,1-2H3,(H2,29,30,31,32)/t16-/m1/s1
InChIKeyMRULHNLRJNNPCP-MRXNPFEDSA-N
MW452.53 g/mol
LogP3.44
Rot. Bonds6

About 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea

1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 163785028) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
PubChem CID163785028
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc(CCCN)c1C
InChIInChI=1S/C24H29FN6O2/c1-13-14(2)20(4-3-6-26)28-10-18(13)17-8-15-9-21(29-11-19(15)23(27)22(17)25)31-24(32)30-16-5-7-33-12-16/h8-11,16H,3-7,12,26-27H2,1-2H3,(H2,29,30,31,32)/t16-/m1/s1
InChIKeyMRULHNLRJNNPCP-MRXNPFEDSA-N
XLogP3.44
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(oxolan-3-yl)urea
CID 146463998
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
CID 146464085
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(oxan-3-yl)urea
CID 146463633
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea
CID 146488303
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-3-methoxycyclopentyl]urea
CID 165088540
tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463332
[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate
CID 146465372
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(1S,2R)-2-fluorocyclopentyl]urea
CID 146464206
[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
CID 146465738
1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
CID 146465008
tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146488664
[(3S,4S)-4-fluorooxolan-3-yl]methyl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
CID 163953116

Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The IUPAC name of 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea (CID 163785028) is 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The canonical SMILES for 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc(CCCN)c1C.
What is the InChIKey of 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The InChIKey is MRULHNLRJNNPCP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-13-14(2)20(4-3-6-26)28-10-18(13)17-8-15-9-21(29-11-19(15)23(27)22(17)25)31-24(32)30-16-5-7-33-12-16/h8-11,16H,3-7,12,26-27H2,1-2H3,(H2,29,30,31,32)/t16-/m1/s1.
What are the key properties of 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 452.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-6-[6-(3-aminopropyl)-4,5-dimethyl-3-pyridinyl]-7-fluoroisoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 163785028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).