(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C24H36N6O2 — CID 146202330

IUPAC(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CC4CCC3[C@H]4C)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C24H36N6O2/c1-12(2)21-23(32)27-20-14(4)25-24(28-22(20)29(21)5)26-17-10-30(11-17)19(31)9-16-8-15-6-7-18(16)13(15)3/h12-13,15-18,21H,6-11H2,1-5H3,(H,27,32)(H,25,26,28)/t13-,15?,16?,18?,21-/m0/s1
InChIKeyHUUVYCVXXFTASN-AUDQBOJWSA-N
MW440.59 g/mol
LogP2.89
Rot. Bonds5

About (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146202330) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146202330
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CC4CCC3[C@H]4C)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C24H36N6O2/c1-12(2)21-23(32)27-20-14(4)25-24(28-22(20)29(21)5)26-17-10-30(11-17)19(31)9-16-8-15-6-7-18(16)13(15)3/h12-13,15-18,21H,6-11H2,1-5H3,(H,27,32)(H,25,26,28)/t13-,15?,16?,18?,21-/m0/s1
InChIKeyHUUVYCVXXFTASN-AUDQBOJWSA-N
XLogP2.89
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146202330) is (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)CC3CC4CCC3[C@H]4C)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is HUUVYCVXXFTASN-AUDQBOJWSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-12(2)21-23(32)27-20-14(4)25-24(28-22(20)29(21)5)26-17-10-30(11-17)19(31)9-16-8-15-6-7-18(16)13(15)3/h12-13,15-18,21H,6-11H2,1-5H3,(H,27,32)(H,25,26,28)/t13-,15?,16?,18?,21-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 440.59 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).